2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid

C12H23N3O6 — CID 59510977

IUPAC2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
SMILESCC(CC(=O)O)NCCNCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-8(6-10(16)17)14-4-2-13-3-5-15-9(12(20)21)7-11(18)19/h8-9,13-15H,2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKFMGUDXPHHXTQN-UHFFFAOYSA-N
MW305.33 g/mol
LogP-1.45
Rot. Bonds13

About 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid

2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid (PubChem CID 59510977) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
PubChem CID59510977
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
SMILESCC(CC(=O)O)NCCNCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-8(6-10(16)17)14-4-2-13-3-5-15-9(12(20)21)7-11(18)19/h8-9,13-15H,2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKFMGUDXPHHXTQN-UHFFFAOYSA-N
XLogP-1.45
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic 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-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
CID 144764828
3-(2-acetamidoethylamino)butanoic acid
CID 43552761
2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid
CID 21468396
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
2-(decylamino)butanedioic acid
CID 11162902
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid?
The IUPAC name of 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid (CID 59510977) is 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid is CC(CC(=O)O)NCCNCCNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid?
The InChIKey is KFMGUDXPHHXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-8(6-10(16)17)14-4-2-13-3-5-15-9(12(20)21)7-11(18)19/h8-9,13-15H,2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid?
2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid has a molecular weight of 305.33 g/mol, XLogP of -1.45, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid is sourced from PubChem (CID 59510977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).