3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid

C16H21NO4 — CID 138014405

IUPAC3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
SMILESC=CC(CC(=O)N(OC)C(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-13(14-8-6-5-7-9-14)11-15(18)17(21-3)12(2)10-16(19)20/h4-9,12-13H,1,10-11H2,2-3H3,(H,19,20)
InChIKeyVKLHCVZKZOEJKN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.60
Rot. Bonds8

About 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid

3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid (PubChem CID 138014405) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
PubChem CID138014405
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
SMILESC=CC(CC(=O)N(OC)C(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-13(14-8-6-5-7-9-14)11-15(18)17(21-3)12(2)10-16(19)20/h4-9,12-13H,1,10-11H2,2-3H3,(H,19,20)
InChIKeyVKLHCVZKZOEJKN-UHFFFAOYSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenylpent-4-enoic acid
CID 92981953
2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120529846
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
2-[2-methoxyethyl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120516172
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
diethyl 2-(2-phenylbut-3-enyl)propanedioate
CID 102386384
methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
carbon monoxide;(1-methoxy-3-phenylpent-4-enylidene)chromium
CID 138967855
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
(3S)-3-(4-fluorophenyl)pent-4-enoic acid
CID 124635167
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid?
The IUPAC name of 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid (CID 138014405) is 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid.
What is the SMILES notation for 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid?
The canonical SMILES for 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid is C=CC(CC(=O)N(OC)C(C)CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid?
The InChIKey is VKLHCVZKZOEJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-13(14-8-6-5-7-9-14)11-15(18)17(21-3)12(2)10-16(19)20/h4-9,12-13H,1,10-11H2,2-3H3,(H,19,20).
What are the key properties of 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid?
3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid is sourced from PubChem (CID 138014405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).