(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid

C13H14BrNO3 — CID 54991128

IUPAC(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-8-3-4-10(11(14)7-8)5-6-12(16)15-9(2)13(17)18/h3-7,9H,1-2H3,(H,15,16)(H,17,18)/b6-5+/t9-/m1/s1
InChIKeyJOLXMJFUXBAPTG-VUHVRTRXSA-N
MW312.16 g/mol
LogP2.36
Rot. Bonds4

About (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 54991128) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID54991128
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-8-3-4-10(11(14)7-8)5-6-12(16)15-9(2)13(17)18/h3-7,9H,1-2H3,(H,15,16)(H,17,18)/b6-5+/t9-/m1/s1
InChIKeyJOLXMJFUXBAPTG-VUHVRTRXSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106164334
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 54991128) is (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid is Cc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)c(Br)c1.
What is the InChIKey of (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JOLXMJFUXBAPTG-VUHVRTRXSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-3-4-10(11(14)7-8)5-6-12(16)15-9(2)13(17)18/h3-7,9H,1-2H3,(H,15,16)(H,17,18)/b6-5+/t9-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 54991128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).