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

C14H18N2O3 — CID 115344698

IUPAC4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)/C=C/c1cccc(N)c1)CC(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(7-14(18)19)9-16-13(17)6-5-11-3-2-4-12(15)8-11/h2-6,8,10H,7,9,15H2,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKeyUZRCTAUZWHSATP-AATRIKPKSA-N
MW262.31 g/mol
LogP1.51
Rot. Bonds6

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

4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 115344698) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID115344698
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)/C=C/c1cccc(N)c1)CC(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(7-14(18)19)9-16-13(17)6-5-11-3-2-4-12(15)8-11/h2-6,8,10H,7,9,15H2,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKeyUZRCTAUZWHSATP-AATRIKPKSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(3-aminophenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 115343618
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 115344698) is 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(CNC(=O)/C=C/c1cccc(N)c1)CC(=O)O.
What is the InChIKey of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is UZRCTAUZWHSATP-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(7-14(18)19)9-16-13(17)6-5-11-3-2-4-12(15)8-11/h2-6,8,10H,7,9,15H2,1H3,(H,16,17)(H,18,19)/b6-5+.
What are the key properties of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 115344698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).