4-(3-phenylsulfanylpropanoylamino)butanoic acid

C13H17NO3S — CID 43239197

IUPAC4-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)CCSc1ccccc1
InChIInChI=1S/C13H17NO3S/c15-12(14-9-4-7-13(16)17)8-10-18-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)
InChIKeyXZUZYIBKTKJDMH-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.15
Rot. Bonds8

About 4-(3-phenylsulfanylpropanoylamino)butanoic acid

4-(3-phenylsulfanylpropanoylamino)butanoic acid (PubChem CID 43239197) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(3-phenylsulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-phenylsulfanylpropanoylamino)butanoic acid
PubChem CID43239197
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)CCSc1ccccc1
InChIInChI=1S/C13H17NO3S/c15-12(14-9-4-7-13(16)17)8-10-18-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)
InChIKeyXZUZYIBKTKJDMH-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.15
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

4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
11-phenylsulfanylundecanoic acid
CID 4109674
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-[2-(2-fluorophenyl)ethyl]-3-phenylsulfanylpropanamide
CID 78792083
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
CID 54881093
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78786041
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylsulfanylpropanoylamino)butanoic acid?
The IUPAC name of 4-(3-phenylsulfanylpropanoylamino)butanoic acid (CID 43239197) is 4-(3-phenylsulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for 4-(3-phenylsulfanylpropanoylamino)butanoic acid?
The canonical SMILES for 4-(3-phenylsulfanylpropanoylamino)butanoic acid is O=C(O)CCCNC(=O)CCSc1ccccc1.
What is the InChIKey of 4-(3-phenylsulfanylpropanoylamino)butanoic acid?
The InChIKey is XZUZYIBKTKJDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-12(14-9-4-7-13(16)17)8-10-18-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17).
What are the key properties of 4-(3-phenylsulfanylpropanoylamino)butanoic acid?
4-(3-phenylsulfanylpropanoylamino)butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylsulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 43239197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).