Ammonium (S)-4-mercapto-2-palmitamidobutanoate

Catalog Number	ACM474942739
CAS	474942-73-9
Structure
Synonyms	N-Palmitoyl homocysteine (ammonium salt)
IUPAC Name	Azanium;(2S)-2-(hexadecanoylamino)-4-sulfanylbutanoate
Molecular Weight	390.6
Molecular Formula	C20H42N2O3S
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH4+]
InChI	InChI=1S/C20H39NO3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(16-17-25)20(23)24;/h18,25H,2-17H2,1H3,(H,21,22)(H,23,24);1H3/t18-;/m0./s1
InChI Key	WUXWCXRWTBPUKZ-FERBBOLQSA-N
Purity	99%+
Complexity	331
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Exact Mass	390.29161438
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isomeric SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CCS)C(=O)[O-].[NH4+]
Monoisotopic Mass	390.29161438
Physical State	Powder
Rotatable Bond Count	17
Storage Conditions	-20 °C
Topological Polar Surface Area	71.2 Ų

Knowledge & Learning Case Study Q&A

What is the IUPAC name of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

The IUPAC name is azanium;(2S)-2-(hexadecanoylamino)-4-sulfanylbutanoate.

How many hydrogen bond acceptors are present in the computed properties of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

There are 4 hydrogen bond acceptors.

What is the molecular weight of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

The molecular weight is 390.6g/mol.

What is the Canonical SMILES of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

CCCCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].[NH4+]

How many heavy atoms are present in the computed properties of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

There are 26 heavy atoms.

What is the Monoisotopic Mass of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

The Monoisotopic Mass is 390.29161438.

What is the InChIKey of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

The InChIKey is WUXWCXRWTBPUKZ-FERBBOLQSA-N.

What is the topological polar surface area of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

The topological polar surface area is 71.2.

What is the depositor-supplied synonym for Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

The depositor-supplied synonym is 474942-73-9.

How many rotatable bonds are present in the computed properties of Ammonium (S)-4-mercapto-2-palmitamidobutanoate?

There are 17 rotatable bonds.

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