1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid

C21H29N3O5 — CID 67256034

IUPAC1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid
SMILESCN1Cc2c(C3CCC(N)(C(=O)O)CC3)ccc(NC(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C21H29N3O5/c1-20(2,3)29-19(28)23-15-6-5-13(14-11-24(4)17(25)16(14)15)12-7-9-21(22,10-8-12)18(26)27/h5-6,12H,7-11,22H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyFUAQRELNRCCWGU-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.06
Rot. Bonds3

About 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid

1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 67256034) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid
PubChem CID67256034
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid
SMILESCN1Cc2c(C3CCC(N)(C(=O)O)CC3)ccc(NC(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C21H29N3O5/c1-20(2,3)29-19(28)23-15-6-5-13(14-11-24(4)17(25)16(14)15)12-7-9-21(22,10-8-12)18(26)27/h5-6,12H,7-11,22H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyFUAQRELNRCCWGU-UHFFFAOYSA-N
XLogP3.06
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-(7-cyclopent-3-en-1-yl-2-methyl-3-oxo-1H-isoindol-4-yl)carbamate
CID 86695308
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate
CID 131731722
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate
CID 143228195
azane;tert-butyl N-(1-amino-2-imino-4-methyl-3H-quinoxalin-5-yl)carbamate;molecular hydrogen
CID 164902537
trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178195115
tert-butyl N-[5-(1-aminocyclopentyl)-2-hydroxyphenyl]carbamate
CID 117472222
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid (CID 67256034) is 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid is CN1Cc2c(C3CCC(N)(C(=O)O)CC3)ccc(NC(=O)OC(C)(C)C)c2C1=O.
What is the InChIKey of 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FUAQRELNRCCWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-20(2,3)29-19(28)23-15-6-5-13(14-11-24(4)17(25)16(14)15)12-7-9-21(22,10-8-12)18(26)27/h5-6,12H,7-11,22H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?
1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67256034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).