(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid

C19H16BrClN2O4 — CID 2257706

IUPAC(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C19H16BrClN2O4/c1-11(19(26)27)22-18(25)16(10-12-6-8-13(21)9-7-12)23-17(24)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,22,25)(H,23,24)(H,26,27)/b16-10-/t11-/m1/s1
InChIKeyHTBBJVJNUMGPFY-FFCYNSPCSA-N
MW451.70 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 2257706) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID2257706
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C19H16BrClN2O4/c1-11(19(26)27)22-18(25)16(10-12-6-8-13(21)9-7-12)23-17(24)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,22,25)(H,23,24)(H,26,27)/b16-10-/t11-/m1/s1
InChIKeyHTBBJVJNUMGPFY-FFCYNSPCSA-N
XLogP3.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)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

2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate
CID 2248024
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 2248027
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985
2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 46496652
2,4-dichloro-N-[(Z)-3-oxo-1-phenyl-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20834599
(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid
CID 103821374
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 98126242

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid (CID 2257706) is (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid is C[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is HTBBJVJNUMGPFY-FFCYNSPCSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-11(19(26)27)22-18(25)16(10-12-6-8-13(21)9-7-12)23-17(24)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,22,25)(H,23,24)(H,26,27)/b16-10-/t11-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 451.70 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 2257706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).