benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate

C20H31N3O3 — CID 77143795

IUPACbenzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
SMILESCC(C)C(N)C(=O)N(C)C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3/c1-14(2)18(21)19(24)23(3)17-11-9-16(10-12-17)22-20(25)26-13-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,21H2,1-3H3,(H,22,25)
InChIKeyCFCUPNDBWFXXDI-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.67
Rot. Bonds6

About benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate

benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate (PubChem CID 77143795) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
PubChem CID77143795
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namebenzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
SMILESCC(C)C(N)C(=O)N(C)C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3/c1-14(2)18(21)19(24)23(3)17-11-9-16(10-12-17)22-20(25)26-13-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,21H2,1-3H3,(H,22,25)
InChIKeyCFCUPNDBWFXXDI-UHFFFAOYSA-N
XLogP2.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
benzyl N-[4-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 66564369
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
benzyl N-[4-[ethyl(2-hydroxyethyl)amino]cyclohexyl]carbamate
CID 66564308
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[4-[(2-aminoacetyl)amino]cyclohexyl]-N-methylcarbamate
CID 66566678
benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate
CID 167193874

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate (CID 77143795) is benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate is CC(C)C(N)C(=O)N(C)C1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate?
The InChIKey is CFCUPNDBWFXXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)18(21)19(24)23(3)17-11-9-16(10-12-17)22-20(25)26-13-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,21H2,1-3H3,(H,22,25).
What are the key properties of benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate?
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 77143795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).