3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid

C12H21N3O8 — CID 174797461

IUPAC3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid
SMILESNCCNC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H21N3O8/c13-1-2-15-12(14,6-10(22)23)11(3-7(16)17,4-8(18)19)5-9(20)21/h15H,1-6,13-14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQQWYJEOZNKYJNS-UHFFFAOYSA-N
MW335.31 g/mol
LogP-1.93
Rot. Bonds12

About 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid

3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid (PubChem CID 174797461) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid.

Molecular Properties

Compound Name3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid
PubChem CID174797461
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid
SMILESNCCNC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H21N3O8/c13-1-2-15-12(14,6-10(22)23)11(3-7(16)17,4-8(18)19)5-9(20)21/h15H,1-6,13-14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQQWYJEOZNKYJNS-UHFFFAOYSA-N
XLogP-1.93
TPSA213.27 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-1.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid?
The IUPAC name of 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid (CID 174797461) is 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid.
What is the SMILES notation for 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid?
The canonical SMILES for 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid is NCCNC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid?
The InChIKey is QQWYJEOZNKYJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O8/c13-1-2-15-12(14,6-10(22)23)11(3-7(16)17,4-8(18)19)5-9(20)21/h15H,1-6,13-14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid?
3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid has a molecular weight of 335.31 g/mol, XLogP of -1.93, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-aminoethylamino)-4,4-bis(carboxymethyl)hexanedioic acid is sourced from PubChem (CID 174797461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).