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

C13H16ClNO3S — CID 43092004

IUPAC4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c14-11-4-1-3-10(7-11)8-19-9-12(16)15-6-2-5-13(17)18/h1,3-4,7H,2,5-6,8-9H2,(H,15,16)(H,17,18)
InChIKeyLNQBSMWBPPGELT-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.55
Rot. Bonds8

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

4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 43092004) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID43092004
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c14-11-4-1-3-10(7-11)8-19-9-12(16)15-6-2-5-13(17)18/h1,3-4,7H,2,5-6,8-9H2,(H,15,16)(H,17,18)
InChIKeyLNQBSMWBPPGELT-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 82846214
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
CID 119391216
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 55629070
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 43092004) is 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is LNQBSMWBPPGELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-11-4-1-3-10(7-11)8-19-9-12(16)15-6-2-5-13(17)18/h1,3-4,7H,2,5-6,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid?
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 301.79 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43092004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).