5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid

C15H20ClNO3S — CID 82846214

IUPAC5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3S/c1-11(4-2-7-15(19)20)17-14(18)10-21-9-12-5-3-6-13(16)8-12/h3,5-6,8,11H,2,4,7,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIBOVWLLLMNAGHR-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.33
Rot. Bonds9

About 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid

5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 82846214) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID82846214
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3S/c1-11(4-2-7-15(19)20)17-14(18)10-21-9-12-5-3-6-13(16)8-12/h3,5-6,8,11H,2,4,7,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIBOVWLLLMNAGHR-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 82854339
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
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-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 82846214) is 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is IBOVWLLLMNAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-11(4-2-7-15(19)20)17-14(18)10-21-9-12-5-3-6-13(16)8-12/h3,5-6,8,11H,2,4,7,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 82846214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).