[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid

C23H34N2O6 — CID 91161859

IUPAC[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCC1(C)CC(NC(=O)O)CC(C)(CNC(=O)OCc2ccc(C(=O)C(C)(C)O)cc2)C1
InChIInChI=1S/C23H34N2O6/c1-21(2)10-17(25-19(27)28)11-23(5,13-21)14-24-20(29)31-12-15-6-8-16(9-7-15)18(26)22(3,4)30/h6-9,17,25,30H,10-14H2,1-5H3,(H,24,29)(H,27,28)
InChIKeyMAQWMQKSYGPBOT-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.72
Rot. Bonds7

About [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid

[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid (PubChem CID 91161859) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
PubChem CID91161859
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCC1(C)CC(NC(=O)O)CC(C)(CNC(=O)OCc2ccc(C(=O)C(C)(C)O)cc2)C1
InChIInChI=1S/C23H34N2O6/c1-21(2)10-17(25-19(27)28)11-23(5,13-21)14-24-20(29)31-12-15-6-8-16(9-7-15)18(26)22(3,4)30/h6-9,17,25,30H,10-14H2,1-5H3,(H,24,29)(H,27,28)
InChIKeyMAQWMQKSYGPBOT-UHFFFAOYSA-N
XLogP3.72
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic 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

4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
5-methyl-N-[[(1S,5R)-1,3,3-trimethyl-5-[(5-methylfuran-2-carbonyl)amino]cyclohexyl]methyl]furan-2-carboxamide
CID 40601347
[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 118643317
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 27210531
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid
CID 121317332
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
naphthalen-2-yl N-[3,3,5-trimethyl-5-[(naphthalene-2-carbonylamino)methyl]cyclohexyl]carbamate
CID 67179801
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 1166834

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The IUPAC name of [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid (CID 91161859) is [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid.
What is the SMILES notation for [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The canonical SMILES for [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid is CC1(C)CC(NC(=O)O)CC(C)(CNC(=O)OCc2ccc(C(=O)C(C)(C)O)cc2)C1.
What is the InChIKey of [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The InChIKey is MAQWMQKSYGPBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-21(2)10-17(25-19(27)28)11-23(5,13-21)14-24-20(29)31-12-15-6-8-16(9-7-15)18(26)22(3,4)30/h6-9,17,25,30H,10-14H2,1-5H3,(H,24,29)(H,27,28).
What are the key properties of [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid has a molecular weight of 434.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid is sourced from PubChem (CID 91161859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).