3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid

C12H12BrNO4 — CID 77113748

IUPAC3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
SMILESO=C(C=Cc1cccc(Br)c1)NCC(O)C(=O)O
InChIInChI=1S/C12H12BrNO4/c13-9-3-1-2-8(6-9)4-5-11(16)14-7-10(15)12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)
InChIKeyRSIHTIRZXNUVBH-UHFFFAOYSA-N
MW314.13 g/mol
LogP1.02
Rot. Bonds5

About 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid

3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid (PubChem CID 77113748) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
PubChem CID77113748
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
SMILESO=C(C=Cc1cccc(Br)c1)NCC(O)C(=O)O
InChIInChI=1S/C12H12BrNO4/c13-9-3-1-2-8(6-9)4-5-11(16)14-7-10(15)12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)
InChIKeyRSIHTIRZXNUVBH-UHFFFAOYSA-N
XLogP1.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.02
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

4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid (CID 77113748) is 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid is O=C(C=Cc1cccc(Br)c1)NCC(O)C(=O)O.
What is the InChIKey of 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The InChIKey is RSIHTIRZXNUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-9-3-1-2-8(6-9)4-5-11(16)14-7-10(15)12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18).
What are the key properties of 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid has a molecular weight of 314.13 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 77113748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).