4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid

C14H16N2O5 — CID 107831861

IUPAC4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESNC(=O)c1ccc(/C=C/C(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c15-13(19)10-4-1-9(2-5-10)3-6-12(18)16-8-7-11(17)14(20)21/h1-6,11,17H,7-8H2,(H2,15,19)(H,16,18)(H,20,21)/b6-3+
InChIKeyBIXQIBAMPMXBCX-ZZXKWVIFSA-N
MW292.29 g/mol
LogP-0.25
Rot. Bonds7

About 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid

4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107831861) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
PubChem CID107831861
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESNC(=O)c1ccc(/C=C/C(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c15-13(19)10-4-1-9(2-5-10)3-6-12(18)16-8-7-11(17)14(20)21/h1-6,11,17H,7-8H2,(H2,15,19)(H,16,18)(H,20,21)/b6-3+
InChIKeyBIXQIBAMPMXBCX-ZZXKWVIFSA-N
XLogP-0.25
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447
4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
CID 58248643
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
CID 115672232
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
4-[3-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 9441769
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (CID 107831861) is 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is NC(=O)c1ccc(/C=C/C(=O)NCCC(O)C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is BIXQIBAMPMXBCX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H16N2O5/c15-13(19)10-4-1-9(2-5-10)3-6-12(18)16-8-7-11(17)14(20)21/h1-6,11,17H,7-8H2,(H2,15,19)(H,16,18)(H,20,21)/b6-3+.
What are the key properties of 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 292.29 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107831861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).