2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid

C10H17N3O7S — CID 63646511

IUPAC2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
SMILESCS(=O)(=O)N1CCN(C(=O)N(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C10H17N3O7S/c1-21(19,20)13-4-2-11(3-5-13)10(18)12(6-8(14)15)7-9(16)17/h2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFNRWYFYEINCRLX-UHFFFAOYSA-N
MW323.33 g/mol
LogP-1.85
Rot. Bonds5

About 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid

2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid (PubChem CID 63646511) has the molecular formula C10H17N3O7S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
PubChem CID63646511
Molecular FormulaC10H17N3O7S
Molecular Weight323.33 g/mol
Exact Mass323.08
IUPAC Name2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
SMILESCS(=O)(=O)N1CCN(C(=O)N(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C10H17N3O7S/c1-21(19,20)13-4-2-11(3-5-13)10(18)12(6-8(14)15)7-9(16)17/h2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFNRWYFYEINCRLX-UHFFFAOYSA-N
XLogP-1.85
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-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

2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62993110
2-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]acetic acid
CID 43442487
2-[carboxymethyl-(4,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 63645830
2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid
CID 63645978
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
2-[(4-acetylpiperazine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63065252
2-[carboxymethyl-(4,4-diethylpiperidine-1-carbonyl)amino]acetic acid
CID 63646841
2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62992600
2-[(2-amino-2-oxoethyl)-(4-propan-2-ylpiperazine-1-carbonyl)amino]acetic acid
CID 107438046
2-[(2-amino-2-oxoethyl)-(4-tert-butylpiperazine-1-carbonyl)amino]acetic acid
CID 107438191
2-[carboxymethyl-(3,4-dimethylpiperazine-1-carbonyl)amino]acetic acid
CID 63645834

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid (CID 63646511) is 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid is CS(=O)(=O)N1CCN(C(=O)N(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
The InChIKey is FNRWYFYEINCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O7S/c1-21(19,20)13-4-2-11(3-5-13)10(18)12(6-8(14)15)7-9(16)17/h2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid has a molecular weight of 323.33 g/mol, XLogP of -1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 63646511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).