4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid

C15H22N2O3S — CID 63958568

IUPAC4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid
SMILESCSCCCNC(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-21-12-6-10-16-15(20)17(11-5-9-14(18)19)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,16,20)(H,18,19)
InChIKeyKEJNYAYGBLFRCN-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.82
Rot. Bonds9

About 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid

4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid (PubChem CID 63958568) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid
PubChem CID63958568
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid
SMILESCSCCCNC(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-21-12-6-10-16-15(20)17(11-5-9-14(18)19)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,16,20)(H,18,19)
InChIKeyKEJNYAYGBLFRCN-UHFFFAOYSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.82
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

3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
CID 60657240
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
3-[N-(2-methoxyethylcarbamoyl)anilino]propanoic acid
CID 61187915
4-[N-(pentan-3-ylcarbamoyl)anilino]butanoic acid
CID 61188489
1-(3-aminopropyl)-3-butyl-1-phenylurea
CID 43135983
4-[N-(cyclopropylcarbamoyl)anilino]butanoic acid
CID 61187931
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
CID 28787290
2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
CID 104548618
4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid (CID 63958568) is 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid is CSCCCNC(=O)N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid?
The InChIKey is KEJNYAYGBLFRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-21-12-6-10-16-15(20)17(11-5-9-14(18)19)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid?
4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid is sourced from PubChem (CID 63958568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).