2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid

C16H27N3O9 — CID 89143910

IUPAC2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid
SMILESCC(C)(C)C(=O)CN(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H27N3O9/c1-16(2,3)11(20)4-19(9-17(5-12(21)22)6-13(23)24)10-18(7-14(25)26)8-15(27)28/h4-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyCYWOBZSAURBIBP-UHFFFAOYSA-N
MW405.40 g/mol
LogP-1.24
Rot. Bonds14

About 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid

2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 89143910) has the molecular formula C16H27N3O9 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid
PubChem CID89143910
Molecular FormulaC16H27N3O9
Molecular Weight405.40 g/mol
Exact Mass405.17
IUPAC Name2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid
SMILESCC(C)(C)C(=O)CN(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H27N3O9/c1-16(2,3)11(20)4-19(9-17(5-12(21)22)6-13(23)24)10-18(7-14(25)26)8-15(27)28/h4-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyCYWOBZSAURBIBP-UHFFFAOYSA-N
XLogP-1.24
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)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

CID 162336121
CID 162336121
azane;2-[[bis(carboxymethyl)amino]methyl-(carboxymethyl)amino]acetic acid
CID 173034412
2-[2-[carboxymethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 147199567
[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
CID 58554643
2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
CID 121480428
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
2-[carboxymethyl-(2-hydroxy-2-methylpropyl)amino]acetic acid
CID 63646957
1-[ethyl(propyl)amino]-3,3-dimethylbutan-2-one
CID 43795355
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one
CID 153492284
CID 23617736
CID 23617736
CID 160559897
CID 160559897

Frequently Asked Questions

What is the IUPAC name of 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid (CID 89143910) is 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid is CC(C)(C)C(=O)CN(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is CYWOBZSAURBIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O9/c1-16(2,3)11(20)4-19(9-17(5-12(21)22)6-13(23)24)10-18(7-14(25)26)8-15(27)28/h4-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid?
2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 405.40 g/mol, XLogP of -1.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 89143910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).