2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid

C14H18N2O4 — CID 115343969

IUPAC2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)/C=C/c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-20-9-8-12(14(18)19)16-13(17)7-4-10-2-5-11(15)6-3-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)(H,18,19)/b7-4+
InChIKeyHLJNWYPCIUJTAD-QPJJXVBHSA-N
MW278.31 g/mol
LogP0.89
Rot. Bonds7

About 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid

2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid (PubChem CID 115343969) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
PubChem CID115343969
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)/C=C/c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-20-9-8-12(14(18)19)16-13(17)7-4-10-2-5-11(15)6-3-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)(H,18,19)/b7-4+
InChIKeyHLJNWYPCIUJTAD-QPJJXVBHSA-N
XLogP0.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(E)-3-(4-aminophenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 106161089
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 80555164
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid (CID 115343969) is 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)/C=C/c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid?
The InChIKey is HLJNWYPCIUJTAD-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-9-8-12(14(18)19)16-13(17)7-4-10-2-5-11(15)6-3-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)(H,18,19)/b7-4+.
What are the key properties of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid?
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 115343969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).