4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide

C12H16ClN3O2S — CID 61179378

IUPAC4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2S/c1-19-5-4-10(14)12(18)16-7-2-3-8(11(15)17)9(13)6-7/h2-3,6,10H,4-5,14H2,1H3,(H2,15,17)(H,16,18)/t10-/m0/s1
InChIKeyLWVYFWIADOLPEM-JTQLQIEISA-N
MW301.80 g/mol
LogP1.46
Rot. Bonds6

About 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide

4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide (PubChem CID 61179378) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
PubChem CID61179378
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2S/c1-19-5-4-10(14)12(18)16-7-2-3-8(11(15)17)9(13)6-7/h2-3,6,10H,4-5,14H2,1H3,(H2,15,17)(H,16,18)/t10-/m0/s1
InChIKeyLWVYFWIADOLPEM-JTQLQIEISA-N
XLogP1.46
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 119325036
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
5-[[(2S)-2-aminopentanoyl]amino]-2-chlorobenzamide
CID 107568557
(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide
CID 119300289
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
CID 55641796
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide?
The IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide (CID 61179378) is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide is CSCC[C@H](N)C(=O)Nc1ccc(C(N)=O)c(Cl)c1.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide?
The InChIKey is LWVYFWIADOLPEM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-19-5-4-10(14)12(18)16-7-2-3-8(11(15)17)9(13)6-7/h2-3,6,10H,4-5,14H2,1H3,(H2,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide?
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide has a molecular weight of 301.80 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide is sourced from PubChem (CID 61179378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).