(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid

C16H19NO4 — CID 120693440

IUPAC(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO4/c1-2-3-9-13(16(20)21)17-15(19)11-10-14(18)12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3,(H,17,19)(H,20,21)/b3-2+
InChIKeyBRFFBVDLDFJISX-NSCUHMNNSA-N
MW289.33 g/mol
LogP2.19
Rot. Bonds8

About (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid

(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid (PubChem CID 120693440) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
PubChem CID120693440
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO4/c1-2-3-9-13(16(20)21)17-15(19)11-10-14(18)12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3,(H,17,19)(H,20,21)/b3-2+
InChIKeyBRFFBVDLDFJISX-NSCUHMNNSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
CID 120694145
4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 108744572
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid (CID 120693440) is (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid?
The InChIKey is BRFFBVDLDFJISX-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-3-9-13(16(20)21)17-15(19)11-10-14(18)12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3,(H,17,19)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid?
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).