2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid

C12H15BrN2O3 — CID 115297308

IUPAC2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-3-10(12(17)18)15(2)11(16)8-6-7(14)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3,(H,17,18)
InChIKeyNDTLFOUETQQSGJ-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.97
Rot. Bonds4

About 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid

2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid (PubChem CID 115297308) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
PubChem CID115297308
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-3-10(12(17)18)15(2)11(16)8-6-7(14)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3,(H,17,18)
InChIKeyNDTLFOUETQQSGJ-UHFFFAOYSA-N
XLogP1.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2-bromo-N,5-dimethyl-N-pentan-3-ylbenzamide
CID 80979017
2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
5-amino-2-bromo-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913822
2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
CID 61093478
methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956423
5-amino-2-bromo-N-[3-(diethylamino)propyl]-N-ethylbenzamide
CID 102990935
5-amino-2-bromo-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 62635721
5-amino-2-bromo-N-(cyclobutylmethyl)-N-ethylbenzamide
CID 107396879

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid?
The IUPAC name of 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid (CID 115297308) is 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1cc(N)ccc1Br.
What is the InChIKey of 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid?
The InChIKey is NDTLFOUETQQSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-10(12(17)18)15(2)11(16)8-6-7(14)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid?
2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid has a molecular weight of 315.17 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 115297308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).