5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid

C15H13BrN2O3 — CID 115296327

IUPAC5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
SMILESN[C@@H](C(=O)Nc1ccc(Br)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C15H13BrN2O3/c16-12-7-6-10(8-11(12)15(20)21)18-14(19)13(17)9-4-2-1-3-5-9/h1-8,13H,17H2,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyLKSBCTSRPYAANF-CYBMUJFWSA-N
MW349.18 g/mol
LogP2.79
Rot. Bonds4

About 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid

5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid (PubChem CID 115296327) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
PubChem CID115296327
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
SMILESN[C@@H](C(=O)Nc1ccc(Br)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C15H13BrN2O3/c16-12-7-6-10(8-11(12)15(20)21)18-14(19)13(17)9-4-2-1-3-5-9/h1-8,13H,17H2,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyLKSBCTSRPYAANF-CYBMUJFWSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-bromo-3-methylphenyl)-2-phenylacetamide
CID 24709561
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
CID 103869544
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-2-phenylacetamide
CID 103794894
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-chlorobenzamide
CID 104897291
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
5-[(2-amino-2-phenylacetyl)amino]-2-fluorobenzamide
CID 43706567
3-[[(2S)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 103868733
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-chlorobenzamide
CID 104897353
2-amino-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 24701080
2-amino-N-(4-chlorophenyl)-2-phenylacetamide
CID 24702199

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid?
The IUPAC name of 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid (CID 115296327) is 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid.
What is the SMILES notation for 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid?
The canonical SMILES for 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid is N[C@@H](C(=O)Nc1ccc(Br)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid?
The InChIKey is LKSBCTSRPYAANF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-7-6-10(8-11(12)15(20)21)18-14(19)13(17)9-4-2-1-3-5-9/h1-8,13H,17H2,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid?
5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid has a molecular weight of 349.18 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid is sourced from PubChem (CID 115296327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).