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

C13H14BrNO4 — CID 114006206

IUPAC4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(/C=C/c1cccc(Br)c1)NCCC(O)C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-10-3-1-2-9(8-10)4-5-12(17)15-7-6-11(16)13(18)19/h1-5,8,11,16H,6-7H2,(H,15,17)(H,18,19)/b5-4+
InChIKeyKPUBLQSRMMFRAA-SNAWJCMRSA-N
MW328.16 g/mol
LogP1.41
Rot. Bonds6

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

4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (PubChem CID 114006206) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
PubChem CID114006206
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(/C=C/c1cccc(Br)c1)NCCC(O)C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-10-3-1-2-9(8-10)4-5-12(17)15-7-6-11(16)13(18)19/h1-5,8,11,16H,6-7H2,(H,15,17)(H,18,19)/b5-4+
InChIKeyKPUBLQSRMMFRAA-SNAWJCMRSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
(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
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(E)-3-(3-bromophenyl)-N-[2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 7974371
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (CID 114006206) is 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is O=C(/C=C/c1cccc(Br)c1)NCCC(O)C(=O)O.
What is the InChIKey of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is KPUBLQSRMMFRAA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-3-1-2-9(8-10)4-5-12(17)15-7-6-11(16)13(18)19/h1-5,8,11,16H,6-7H2,(H,15,17)(H,18,19)/b5-4+.
What are the key properties of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 328.16 g/mol, XLogP of 1.41, 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-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).