4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid

C10H11BrN2O3 — CID 78992135

IUPAC4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
SMILESC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H11BrN2O3/c1-5(12)9(14)13-8-3-2-6(10(15)16)4-7(8)11/h2-5H,12H2,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyYSZOWKCNGAOZKG-YFKPBYRVSA-N
MW287.11 g/mol
LogP1.43
Rot. Bonds3

About 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid

4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid (PubChem CID 78992135) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
PubChem CID78992135
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
SMILESC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H11BrN2O3/c1-5(12)9(14)13-8-3-2-6(10(15)16)4-7(8)11/h2-5H,12H2,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyYSZOWKCNGAOZKG-YFKPBYRVSA-N
XLogP1.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
(2S)-2-amino-N-(2-bromophenyl)propanamide
CID 22690580
(2R)-2-amino-N-(2-bromo-5-methylphenyl)propanamide
CID 82757390
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
2-amino-N-(2-bromo-5-chlorophenyl)propanamide
CID 81270376
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702612
3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986764
(2R)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 54995593
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid?
The IUPAC name of 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid (CID 78992135) is 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid?
The canonical SMILES for 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid is C[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid?
The InChIKey is YSZOWKCNGAOZKG-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-5(12)9(14)13-8-3-2-6(10(15)16)4-7(8)11/h2-5H,12H2,1H3,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid?
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid is sourced from PubChem (CID 78992135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).