2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid

C14H13BrN2O4 — CID 79271583

IUPAC2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C14H13BrN2O4/c1-2-7-17(9-13(19)20)12(18)8-16-14(21)10-5-3-4-6-11(10)15/h1,3-6H,7-9H2,(H,16,21)(H,19,20)
InChIKeyIKFCJIGSYDLRKM-UHFFFAOYSA-N
MW353.17 g/mol
LogP0.73
Rot. Bonds6

About 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid

2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 79271583) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid
PubChem CID79271583
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C14H13BrN2O4/c1-2-7-17(9-13(19)20)12(18)8-16-14(21)10-5-3-4-6-11(10)15/h1,3-6H,7-9H2,(H,16,21)(H,19,20)
InChIKeyIKFCJIGSYDLRKM-UHFFFAOYSA-N
XLogP0.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-bromobenzoyl)-(carboxymethyl)amino]acetic acid
CID 63649912
2-[[2-[(2-chlorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79264733
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
N-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzamide
CID 78992297
2-[ethyl-[2-[(2-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 61021393
2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
CID 79273974
N-[2-[cyclopropylmethyl(prop-2-ynyl)amino]-2-oxoethyl]benzamide
CID 115549862
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
2-[[2-[(2-fluorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79265565
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid (CID 79271583) is 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CNC(=O)c1ccccc1Br.
What is the InChIKey of 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is IKFCJIGSYDLRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-2-7-17(9-13(19)20)12(18)8-16-14(21)10-5-3-4-6-11(10)15/h1,3-6H,7-9H2,(H,16,21)(H,19,20).
What are the key properties of 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 353.17 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).