(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

C13H15BrN2O3 — CID 7592139

IUPAC(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCN[C@H](CC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h2-6,11,15H,1,7-8H2,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyAGWGALYWLUXGMZ-LLVKDONJSA-N
MW327.18 g/mol
LogP2.01
Rot. Bonds7

About (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 7592139) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID7592139
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCN[C@H](CC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h2-6,11,15H,1,7-8H2,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyAGWGALYWLUXGMZ-LLVKDONJSA-N
XLogP2.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592253
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581186
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581106
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
1-(2-bromoanilino)-3-prop-2-enylurea
CID 19762168
3-(2-bromoanilino)-N-prop-2-enylpropanamide
CID 109011948

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 7592139) is (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCN[C@H](CC(=O)Nc1ccccc1Br)C(=O)O.
What is the InChIKey of (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is AGWGALYWLUXGMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h2-6,11,15H,1,7-8H2,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 7592139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).