(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid

C13H14BrNO3 — CID 79023956

IUPAC(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-2-11(13(17)18)15-12(16)8-7-9-5-3-4-6-10(9)14/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyUKMZYWSVMUGFRZ-LLVKDONJSA-N
MW312.16 g/mol
LogP2.44
Rot. Bonds5

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

(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid (PubChem CID 79023956) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
PubChem CID79023956
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-2-11(13(17)18)15-12(16)8-7-9-5-3-4-6-10(9)14/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyUKMZYWSVMUGFRZ-LLVKDONJSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
CID 81085473
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
3-(2-bromophenyl)-N-(2-hydroxy-1-phenylethyl)prop-2-enamide
CID 76988022
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid?
The IUPAC name of (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid (CID 79023956) is (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid is CC[C@@H](NC(=O)C=Cc1ccccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid?
The InChIKey is UKMZYWSVMUGFRZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-2-11(13(17)18)15-12(16)8-7-9-5-3-4-6-10(9)14/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid?
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 79023956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).