2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid

C22H42N2O4 — CID 70530280

IUPAC2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid
SMILESCCCCN(C(=O)OCC)C1CC(C)(C)CC(C)(C(N)(CCCC)C(=O)O)C1
InChIInChI=1S/C22H42N2O4/c1-7-10-12-22(23,18(25)26)21(6)15-17(14-20(4,5)16-21)24(13-11-8-2)19(27)28-9-3/h17H,7-16,23H2,1-6H3,(H,25,26)
InChIKeyTVCOAINASHJEBM-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.80
Rot. Bonds10

About 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid

2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid (PubChem CID 70530280) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid
PubChem CID70530280
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid
SMILESCCCCN(C(=O)OCC)C1CC(C)(C)CC(C)(C(N)(CCCC)C(=O)O)C1
InChIInChI=1S/C22H42N2O4/c1-7-10-12-22(23,18(25)26)21(6)15-17(14-20(4,5)16-21)24(13-11-8-2)19(27)28-9-3/h17H,7-16,23H2,1-6H3,(H,25,26)
InChIKeyTVCOAINASHJEBM-UHFFFAOYSA-N
XLogP4.80
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid?
The IUPAC name of 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid (CID 70530280) is 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid?
The canonical SMILES for 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid is CCCCN(C(=O)OCC)C1CC(C)(C)CC(C)(C(N)(CCCC)C(=O)O)C1.
What is the InChIKey of 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid?
The InChIKey is TVCOAINASHJEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-7-10-12-22(23,18(25)26)21(6)15-17(14-20(4,5)16-21)24(13-11-8-2)19(27)28-9-3/h17H,7-16,23H2,1-6H3,(H,25,26).
What are the key properties of 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid?
2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid has a molecular weight of 398.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid is sourced from PubChem (CID 70530280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).