4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid

C16H21NO4S — CID 108744572

IUPAC4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
SMILESCCSCCC(NC(=O)CCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-2-22-11-10-13(16(20)21)17-15(19)9-8-14(18)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyMVHZOQFHYIZHLM-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.36
Rot. Bonds10

About 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid

4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid (PubChem CID 108744572) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
PubChem CID108744572
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
SMILESCCSCCC(NC(=O)CCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-2-22-11-10-13(16(20)21)17-15(19)9-8-14(18)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyMVHZOQFHYIZHLM-UHFFFAOYSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077
2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 108811601
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-oxo-4-(4-phenylphenyl)butanamide
CID 9470610
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
CID 108783530
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid (CID 108744572) is 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid is CCSCCC(NC(=O)CCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid?
The InChIKey is MVHZOQFHYIZHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-22-11-10-13(16(20)21)17-15(19)9-8-14(18)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid?
4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid is sourced from PubChem (CID 108744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).