3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid

C13H20N2O11 — CID 57266310

IUPAC3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid
SMILESNC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H20N2O11/c14-13(15,5-10(24)25)11(1-6(16)17,2-7(18)19)12(26,3-8(20)21)4-9(22)23/h26H,1-5,14-15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyOQCLLZBVCFJLMX-UHFFFAOYSA-N
MW380.31 g/mol
LogP-2.31
Rot. Bonds12

About 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid

3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid (PubChem CID 57266310) has the molecular formula C13H20N2O11 and a molecular weight of 380.31 g/mol. Its IUPAC name is 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid.

Molecular Properties

Compound Name3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid
PubChem CID57266310
Molecular FormulaC13H20N2O11
Molecular Weight380.31 g/mol
Exact Mass380.11
IUPAC Name3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid
SMILESNC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H20N2O11/c14-13(15,5-10(24)25)11(1-6(16)17,2-7(18)19)12(26,3-8(20)21)4-9(22)23/h26H,1-5,14-15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyOQCLLZBVCFJLMX-UHFFFAOYSA-N
XLogP-2.31
TPSA258.77 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 5-2.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-hydroxybutanedioic acid
CID 10313218
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
CID 11162546
3-amino-3-propylhexanoic acid
CID 64665150
3-amino-3-carbamoylpentanedioic acid
CID 174790870
3-ethyl-3-hydroxypentanoic acid
CID 11513768
3,3-diaminoheptanedioic acid
CID 54097463
3-amino-3-methylheptanoic acid
CID 53262232
CID 24997986
CID 24997986
CID 173004565
CID 173004565
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid?
The IUPAC name of 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid (CID 57266310) is 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid.
What is the SMILES notation for 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid?
The canonical SMILES for 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid is NC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)C(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid?
The InChIKey is OQCLLZBVCFJLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O11/c14-13(15,5-10(24)25)11(1-6(16)17,2-7(18)19)12(26,3-8(20)21)4-9(22)23/h26H,1-5,14-15H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid?
3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid has a molecular weight of 380.31 g/mol, XLogP of -2.31, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-4,4,5-tris(carboxymethyl)-5-hydroxyheptanedioic acid is sourced from PubChem (CID 57266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).