(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate

C13H16ClN2O3S- — CID 7560115

IUPAC(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)NCc1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C13H17ClN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1
InChIKeyWXKIJQYOCXIILS-NSHDSACASA-M
MW315.80 g/mol
LogP1.01
Rot. Bonds7

About (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate

(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 7560115) has the molecular formula C13H16ClN2O3S- and a molecular weight of 315.80 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
PubChem CID7560115
Molecular FormulaC13H16ClN2O3S-
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)NCc1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C13H17ClN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1
InChIKeyWXKIJQYOCXIILS-NSHDSACASA-M
XLogP1.01
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245
2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115711508
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 61182988
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2004394
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide
CID 134107889
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2022284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate (CID 7560115) is (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)NCc1ccccc1Cl)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is WXKIJQYOCXIILS-NSHDSACASA-M. The full InChI is InChI=1S/C13H17ClN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 315.80 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7560115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).