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

C13H16N2O4 — CID 115343495

IUPAC2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)/C=C/c1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(16)12(13(18)19)15-11(17)6-5-9-3-2-4-10(14)7-9/h2-8,12,16H,14H2,1H3,(H,15,17)(H,18,19)/b6-5+
InChIKeyJFDLBLGWCQDQJL-AATRIKPKSA-N
MW264.28 g/mol
LogP0.23
Rot. Bonds5

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

2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (PubChem CID 115343495) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
PubChem CID115343495
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)/C=C/c1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(16)12(13(18)19)15-11(17)6-5-9-3-2-4-10(14)7-9/h2-8,12,16H,14H2,1H3,(H,15,17)(H,18,19)/b6-5+
InChIKeyJFDLBLGWCQDQJL-AATRIKPKSA-N
XLogP0.23
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.23
H-Bond Donors ≤ 54
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

(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-dimethylpropanamide
CID 115342934
(E)-3-(3-aminophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 115344734
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 115342860
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (CID 115343495) is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)/C=C/c1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is JFDLBLGWCQDQJL-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(16)12(13(18)19)15-11(17)6-5-9-3-2-4-10(14)7-9/h2-8,12,16H,14H2,1H3,(H,15,17)(H,18,19)/b6-5+.
What are the key properties of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 115343495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).