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

C11H18N2O9 — CID 19019303

IUPAC3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid
SMILESNC(N)(CC(=O)O)C(O)C(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O9/c12-11(13,4-8(20)21)9(22)10(1-5(14)15,2-6(16)17)3-7(18)19/h9,22H,1-4,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyUNSSMUMQXQGLTA-UHFFFAOYSA-N
MW322.27 g/mol
LogP-2.15
Rot. Bonds10

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

3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid (PubChem CID 19019303) has the molecular formula C11H18N2O9 and a molecular weight of 322.27 g/mol. Its IUPAC name is 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid.

Molecular Properties

Compound Name3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid
PubChem CID19019303
Molecular FormulaC11H18N2O9
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Name3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid
SMILESNC(N)(CC(=O)O)C(O)C(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O9/c12-11(13,4-8(20)21)9(22)10(1-5(14)15,2-6(16)17)3-7(18)19/h9,22H,1-4,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyUNSSMUMQXQGLTA-UHFFFAOYSA-N
XLogP-2.15
TPSA221.47 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic 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

3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
3,3,4-tris(carboxymethyl)hexanedioic acid
CID 57274228
sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235
3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
CID 11162546
3-amino-3-(aminomethyl)-4-hydroxypentanoic acid
CID 18940164
3-amino-3,4-dimethylpentanoic acid
CID 53414110
(2R)-2-amino-3,3-difluoropentanedioic acid
CID 21120526
2-amino-2-hydroxybutanedioic acid
CID 10313218
3-amino-3-carbamoylpentanedioic acid
CID 174790870
3,3,4,4-tetrafluorobutanoic acid
CID 29005286
4-amino-3,3-bis(2-methylpropyl)hexanoic acid
CID 114868864
(3S)-3,5-dihydroxy-3-methyl-5-phosphanylpentanoic acid
CID 174815792

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid?
The IUPAC name of 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid (CID 19019303) is 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid.
What is the SMILES notation for 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid?
The canonical SMILES for 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid is NC(N)(CC(=O)O)C(O)C(CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid?
The InChIKey is UNSSMUMQXQGLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O9/c12-11(13,4-8(20)21)9(22)10(1-5(14)15,2-6(16)17)3-7(18)19/h9,22H,1-4,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid?
3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid has a molecular weight of 322.27 g/mol, XLogP of -2.15, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid is sourced from PubChem (CID 19019303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).