2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid

C17H29N3O9 — CID 170530791

IUPAC2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
SMILESCC(C)C(=O)CN(CCN(CCN(COC=O)COC=O)COC=O)CC(=O)O
InChIInChI=1S/C17H29N3O9/c1-15(2)16(24)7-19(8-17(25)26)5-3-18(9-27-12-21)4-6-20(10-28-13-22)11-29-14-23/h12-15H,3-11H2,1-2H3,(H,25,26)
InChIKeyHLQFPGGSLSVVHA-UHFFFAOYSA-N
MW419.43 g/mol
LogP-1.41
Rot. Bonds20

About 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid

2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid (PubChem CID 170530791) has the molecular formula C17H29N3O9 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
PubChem CID170530791
Molecular FormulaC17H29N3O9
Molecular Weight419.43 g/mol
Exact Mass419.19
IUPAC Name2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
SMILESCC(C)C(=O)CN(CCN(CCN(COC=O)COC=O)COC=O)CC(=O)O
InChIInChI=1S/C17H29N3O9/c1-15(2)16(24)7-19(8-17(25)26)5-3-18(9-27-12-21)4-6-20(10-28-13-22)11-29-14-23/h12-15H,3-11H2,1-2H3,(H,25,26)
InChIKeyHLQFPGGSLSVVHA-UHFFFAOYSA-N
XLogP-1.41
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)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-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid
CID 153195675
2-[2-[carboxymethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 147199567
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58211762
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
CID 164569892
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid
CID 135252395

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid (CID 170530791) is 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid is CC(C)C(=O)CN(CCN(CCN(COC=O)COC=O)COC=O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid?
The InChIKey is HLQFPGGSLSVVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O9/c1-15(2)16(24)7-19(8-17(25)26)5-3-18(9-27-12-21)4-6-20(10-28-13-22)11-29-14-23/h12-15H,3-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid?
2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid has a molecular weight of 419.43 g/mol, XLogP of -1.41, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid is sourced from PubChem (CID 170530791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).