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

C13H14BrNO4 — CID 107834475

IUPAC(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-6,11,16H,7-8H2,(H,15,17)(H,18,19)/b6-3+/t11-/m0/s1
InChIKeyGZZCCDQJYOYEEE-GQOHGMTASA-N
MW328.16 g/mol
LogP1.41
Rot. Bonds6

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

(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107834475) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
PubChem CID107834475
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-6,11,16H,7-8H2,(H,15,17)(H,18,19)/b6-3+/t11-/m0/s1
InChIKeyGZZCCDQJYOYEEE-GQOHGMTASA-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

(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103876818
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 113258550
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (CID 107834475) is (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is O=C(/C=C/c1ccc(Br)cc1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is GZZCCDQJYOYEEE-GQOHGMTASA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-6,11,16H,7-8H2,(H,15,17)(H,18,19)/b6-3+/t11-/m0/s1.
What are the key properties of (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[(E)-3-(4-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 (2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).