2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid

C14H18ClNO4S — CID 62480716

IUPAC2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CSCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-20-6-5-12(14(18)19)16-13(17)9-21-8-10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKMPMNFCKRQENRM-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.18
Rot. Bonds9

About 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid (PubChem CID 62480716) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
PubChem CID62480716
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CSCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-20-6-5-12(14(18)19)16-13(17)9-21-8-10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKMPMNFCKRQENRM-UHFFFAOYSA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084
5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 82846214
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
2-[(3-chlorophenyl)methylsulfanyl]-N-(1-hydroxypentan-3-yl)acetamide
CID 109478805
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
CID 65223654
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid (CID 62480716) is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)CSCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid?
The InChIKey is KMPMNFCKRQENRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-6-5-12(14(18)19)16-13(17)9-21-8-10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid?
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).