3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid

C24H36N2O6 — CID 59600077

IUPAC3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid
SMILESCC(C)CCOc1cc(NC(=O)C2CCCCC2NC(=O)OC(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C24H36N2O6/c1-15(2)10-11-31-18-13-16(22(28)29)12-17(14-18)25-21(27)19-8-6-7-9-20(19)26-23(30)32-24(3,4)5/h12-15,19-20H,6-11H2,1-5H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyAAUREBNUWPEXTN-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.83
Rot. Bonds8

About 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid

3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid (PubChem CID 59600077) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid
PubChem CID59600077
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid
SMILESCC(C)CCOc1cc(NC(=O)C2CCCCC2NC(=O)OC(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C24H36N2O6/c1-15(2)10-11-31-18-13-16(22(28)29)12-17(14-18)25-21(27)19-8-6-7-9-20(19)26-23(30)32-24(3,4)5/h12-15,19-20H,6-11H2,1-5H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyAAUREBNUWPEXTN-UHFFFAOYSA-N
XLogP4.83
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid
CID 142867150
tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate
CID 59600045
benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate
CID 58060887
benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate
CID 159099423
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate
CID 99629367
tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
CID 159578071
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid?
The IUPAC name of 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid (CID 59600077) is 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid?
The canonical SMILES for 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid is CC(C)CCOc1cc(NC(=O)C2CCCCC2NC(=O)OC(C)(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid?
The InChIKey is AAUREBNUWPEXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-15(2)10-11-31-18-13-16(22(28)29)12-17(14-18)25-21(27)19-8-6-7-9-20(19)26-23(30)32-24(3,4)5/h12-15,19-20H,6-11H2,1-5H3,(H,25,27)(H,26,30)(H,28,29).
What are the key properties of 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid?
3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 59600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).