2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid

C16H14BrClN2O3 — CID 18422774

IUPAC2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILESNc1ccc(Br)cc1C(=O)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H14BrClN2O3/c17-10-3-6-13(19)12(8-10)15(21)20-14(16(22)23)7-9-1-4-11(18)5-2-9/h1-6,8,14H,7,19H2,(H,20,21)(H,22,23)
InChIKeyVAIYZIYKGSFYHA-UHFFFAOYSA-N
MW397.66 g/mol
LogP3.11
Rot. Bonds5

About 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid

2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 18422774) has the molecular formula C16H14BrClN2O3 and a molecular weight of 397.66 g/mol. Its IUPAC name is 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID18422774
Molecular FormulaC16H14BrClN2O3
Molecular Weight397.66 g/mol
Exact Mass395.99
IUPAC Name2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILESNc1ccc(Br)cc1C(=O)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H14BrClN2O3/c17-10-3-6-13(19)12(8-10)15(21)20-14(16(22)23)7-9-1-4-11(18)5-2-9/h1-6,8,14H,7,19H2,(H,20,21)(H,22,23)
InChIKeyVAIYZIYKGSFYHA-UHFFFAOYSA-N
XLogP3.11
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-chlorobenzoyl)amino]butanoic acid
CID 174472101
2-amino-5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861126
(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
CID 23621056
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
1-(2-amino-5-bromophenyl)-2-(4-chlorophenyl)ethanone
CID 82703999
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
2-amino-4-bromo-N-[(4-chlorophenyl)methyl]benzamide
CID 79714993

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid (CID 18422774) is 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid is Nc1ccc(Br)cc1C(=O)NC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is VAIYZIYKGSFYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O3/c17-10-3-6-13(19)12(8-10)15(21)20-14(16(22)23)7-9-1-4-11(18)5-2-9/h1-6,8,14H,7,19H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 397.66 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 18422774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).