2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid

C14H22N2O8 — CID 18401331

IUPAC2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
SMILESNC1CCC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C14H22N2O8/c15-8-1-2-14(16,6-12(23)24)13(4-10(19)20,5-11(21)22)7(8)3-9(17)18/h7-8H,1-6,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyUATHBUZDZMOYLA-UHFFFAOYSA-N
MW346.34 g/mol
LogP-0.69
Rot. Bonds8

About 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid

2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid (PubChem CID 18401331) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
PubChem CID18401331
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
SMILESNC1CCC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C14H22N2O8/c15-8-1-2-14(16,6-12(23)24)13(4-10(19)20,5-11(21)22)7(8)3-9(17)18/h7-8H,1-6,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyUATHBUZDZMOYLA-UHFFFAOYSA-N
XLogP-0.69
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid (CID 18401331) is 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid is NC1CCC(N)(CC(=O)O)C(CC(=O)O)(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
The InChIKey is UATHBUZDZMOYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c15-8-1-2-14(16,6-12(23)24)13(4-10(19)20,5-11(21)22)7(8)3-9(17)18/h7-8H,1-6,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid has a molecular weight of 346.34 g/mol, XLogP of -0.69, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 18401331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).