2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid

C12H15BrN2O3 — CID 115179465

IUPAC2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(Br)cc1CCNC(=O)C(N)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7-2-3-9(13)6-8(7)4-5-15-11(16)10(14)12(17)18/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyRRVWTELOCWVHTE-UHFFFAOYSA-N
MW315.17 g/mol
LogP0.83
Rot. Bonds5

About 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid

2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 115179465) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
PubChem CID115179465
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(Br)cc1CCNC(=O)C(N)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7-2-3-9(13)6-8(7)4-5-15-11(16)10(14)12(17)18/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyRRVWTELOCWVHTE-UHFFFAOYSA-N
XLogP0.83
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179434
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-4-methylpentanamide
CID 115157613
2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128110
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 115150582

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid (CID 115179465) is 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid is Cc1ccc(Br)cc1CCNC(=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is RRVWTELOCWVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7-2-3-9(13)6-8(7)4-5-15-11(16)10(14)12(17)18/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid?
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 315.17 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115179465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).