2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid

C14H22N2O8 — CID 19076854

IUPAC2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
SMILESNC1(CC(=O)O)CCCC(N)(CC(=O)O)C1(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8/c15-13(6-10(21)22)2-1-3-14(16,7-11(23)24)12(13,4-8(17)18)5-9(19)20/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyICPIBAFPHLDTEL-UHFFFAOYSA-N
MW346.34 g/mol
LogP-0.55
Rot. Bonds8

About 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid

2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid (PubChem CID 19076854) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
PubChem CID19076854
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
SMILESNC1(CC(=O)O)CCCC(N)(CC(=O)O)C1(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8/c15-13(6-10(21)22)2-1-3-14(16,7-11(23)24)12(13,4-8(17)18)5-9(19)20/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyICPIBAFPHLDTEL-UHFFFAOYSA-N
XLogP-0.55
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 ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,2-diamino-1-(carboxymethyl)cyclohexyl]acetic acid
CID 57123827
2-[3,6-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid
CID 18401331
2-[1-(ethoxycarbonylamino)cyclobutyl]acetic acid
CID 79845201
2-(1-ethenylcyclopentyl)acetic acid
CID 19822506
2-(4-aminopiperidin-4-yl)acetic acid
CID 18379201
(7-aminospiro[2.4]heptan-7-yl)methanol
CID 83904915
2-[[2-(1-aminocyclobutyl)acetyl]amino]acetic acid
CID 79854186
2-(3-aminooxan-3-yl)acetic acid
CID 64666864
2-[1-[[2-(1-aminocyclobutyl)acetyl]amino]cyclohexyl]acetic acid
CID 79854754
2-(4-aminopiperidin-4-yl)acetic acid;hydrochloride
CID 138111407
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
2-(2-hydroxy-1,2-dimethylcyclopentyl)acetic acid
CID 130647860

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid (CID 19076854) is 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid is NC1(CC(=O)O)CCCC(N)(CC(=O)O)C1(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
The InChIKey is ICPIBAFPHLDTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c15-13(6-10(21)22)2-1-3-14(16,7-11(23)24)12(13,4-8(17)18)5-9(19)20/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid?
2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid has a molecular weight of 346.34 g/mol, XLogP of -0.55, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-diamino-2,2,3-tris(carboxymethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 19076854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).