2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid

C12H18N2O10 — CID 87967860

IUPAC2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid
SMILESNC(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O10/c13-5(1-6(15)16)11(2-7(17)18,3-8(19)20)12(14,10(23)24)4-9(21)22/h5H,1-4,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyOCFLSDVFVIACOG-UHFFFAOYSA-N
MW350.28 g/mol
LogP-2.02
Rot. Bonds11

About 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid

2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid (PubChem CID 87967860) has the molecular formula C12H18N2O10 and a molecular weight of 350.28 g/mol. Its IUPAC name is 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid
PubChem CID87967860
Molecular FormulaC12H18N2O10
Molecular Weight350.28 g/mol
Exact Mass350.10
IUPAC Name2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid
SMILESNC(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O10/c13-5(1-6(15)16)11(2-7(17)18,3-8(19)20)12(14,10(23)24)4-9(21)22/h5H,1-4,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyOCFLSDVFVIACOG-UHFFFAOYSA-N
XLogP-2.02
TPSA238.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235
3-amino-4,4-dimethylpentanoic acid;hydrochloride
CID 89306426
(3S)-3-amino-4,4,5,5,5-pentafluoropentanoic acid
CID 135081165
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 86749178
3-amino-5-fluoro-4,4-bis(fluoromethyl)pentanoic acid;hydrochloride
CID 174838740
3-amino-4,4-dimethylhexanoic acid
CID 131229522
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid
CID 87274006
2-amino-2-hydroxybutanedioic acid
CID 10313218
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
3,3,4-tris(carboxymethyl)hexanedioic acid
CID 57274228
3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CID 10575809

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid?
The IUPAC name of 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid (CID 87967860) is 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid.
What is the SMILES notation for 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid?
The canonical SMILES for 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid is NC(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid?
The InChIKey is OCFLSDVFVIACOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O10/c13-5(1-6(15)16)11(2-7(17)18,3-8(19)20)12(14,10(23)24)4-9(21)22/h5H,1-4,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid?
2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid has a molecular weight of 350.28 g/mol, XLogP of -2.02, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3,3-bis(carboxymethyl)pentane-1,2,5-tricarboxylic acid is sourced from PubChem (CID 87967860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).