2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid

C15H20ClNO3S — CID 65223654

IUPAC2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CSCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-2-4-12(15(19)20)8-17-14(18)10-21-9-11-5-3-6-13(16)7-11/h3,5-7,12H,2,4,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyPNLQESCPWHOFLW-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.19
Rot. Bonds9

About 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid

2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid (PubChem CID 65223654) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
PubChem CID65223654
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CSCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-2-4-12(15(19)20)8-17-14(18)10-21-9-11-5-3-6-13(16)7-11/h3,5-7,12H,2,4,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyPNLQESCPWHOFLW-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447961
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
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-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
CID 62480716
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid (CID 65223654) is 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)CSCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid?
The InChIKey is PNLQESCPWHOFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-2-4-12(15(19)20)8-17-14(18)10-21-9-11-5-3-6-13(16)7-11/h3,5-7,12H,2,4,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid?
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 65223654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).