2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid

C12H15BrN2O3 — CID 79721744

IUPAC2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H15BrN2O3/c1-2-5-15(7-11(16)17)12(18)9-4-3-8(13)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H,16,17)
InChIKeyFFOGCKNEFMEXLH-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.97
Rot. Bonds5

About 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid

2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid (PubChem CID 79721744) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
PubChem CID79721744
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H15BrN2O3/c1-2-5-15(7-11(16)17)12(18)9-4-3-8(13)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H,16,17)
InChIKeyFFOGCKNEFMEXLH-UHFFFAOYSA-N
XLogP1.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzamide
CID 79714030
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-amino-4-bromo-N-butyl-N-phenylbenzamide
CID 79705607
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
2-amino-4-chloro-N,N-dipropylbenzamide
CID 16771430
2,4-dibromo-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 103882596
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
2-amino-N,N-dipropylbenzamide
CID 16769117
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770
ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
CID 78987800
2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
CID 104850711

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid (CID 79721744) is 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid?
The InChIKey is FFOGCKNEFMEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-5-15(7-11(16)17)12(18)9-4-3-8(13)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H,16,17).
What are the key properties of 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid?
2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid has a molecular weight of 315.17 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 79721744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).