2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid

C8H12ClNO6 — CID 123429639

IUPAC2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCl)C(=O)O
InChIInChI=1S/C8H12ClNO6/c9-2-1-5(8(15)16)10(3-6(11)12)4-7(13)14/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGZONOVLZNGFBMT-UHFFFAOYSA-N
MW253.64 g/mol
LogP-0.46
Rot. Bonds8

About 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid

2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid (PubChem CID 123429639) has the molecular formula C8H12ClNO6 and a molecular weight of 253.64 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid
PubChem CID123429639
Molecular FormulaC8H12ClNO6
Molecular Weight253.64 g/mol
Exact Mass253.04
IUPAC Name2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCl)C(=O)O
InChIInChI=1S/C8H12ClNO6/c9-2-1-5(8(15)16)10(3-6(11)12)4-7(13)14/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGZONOVLZNGFBMT-UHFFFAOYSA-N
XLogP-0.46
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid (CID 123429639) is 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid is O=C(O)CN(CC(=O)O)C(CCCl)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid?
The InChIKey is GZONOVLZNGFBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO6/c9-2-1-5(8(15)16)10(3-6(11)12)4-7(13)14/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid?
2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid has a molecular weight of 253.64 g/mol, XLogP of -0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid is sourced from PubChem (CID 123429639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).