2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid

C12H11ClN2O6 — CID 107433941

IUPAC2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H11ClN2O6/c13-7-1-6(2-8-11(7)21-5-20-8)12(19)15(3-9(14)16)4-10(17)18/h1-2H,3-5H2,(H2,14,16)(H,17,18)
InChIKeyFVINZLAZKIONBZ-UHFFFAOYSA-N
MW314.68 g/mol
LogP0.08
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid (PubChem CID 107433941) has the molecular formula C12H11ClN2O6 and a molecular weight of 314.68 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid
PubChem CID107433941
Molecular FormulaC12H11ClN2O6
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H11ClN2O6/c13-7-1-6(2-8-11(7)21-5-20-8)12(19)15(3-9(14)16)4-10(17)18/h1-2H,3-5H2,(H2,14,16)(H,17,18)
InChIKeyFVINZLAZKIONBZ-UHFFFAOYSA-N
XLogP0.08
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]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

4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62818777
7-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 32582610
7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 115673508
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 31975764
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid (CID 107433941) is 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid?
The InChIKey is FVINZLAZKIONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O6/c13-7-1-6(2-8-11(7)21-5-20-8)12(19)15(3-9(14)16)4-10(17)18/h1-2H,3-5H2,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid has a molecular weight of 314.68 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 107433941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).