tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate

C17H33N3O3 — CID 96552191

IUPACtert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate
SMILESCC(C)N(C(=O)[C@H](C)N)[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-11(2)20(15(21)12(3)18)14-10-8-7-9-13(14)19-16(22)23-17(4,5)6/h11-14H,7-10,18H2,1-6H3,(H,19,22)/t12-,13+,14-/m0/s1
InChIKeyAQSVDVTZBHXIFJ-MJBXVCDLSA-N
MW327.47 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate (PubChem CID 96552191) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate
PubChem CID96552191
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate
SMILESCC(C)N(C(=O)[C@H](C)N)[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-11(2)20(15(21)12(3)18)14-10-8-7-9-13(14)19-16(22)23-17(4,5)6/h11-14H,7-10,18H2,1-6H3,(H,19,22)/t12-,13+,14-/m0/s1
InChIKeyAQSVDVTZBHXIFJ-MJBXVCDLSA-N
XLogP2.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate 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

tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1R,3E)-2-aminocyclooct-3-en-1-yl]carbamate
CID 118458947
tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
CID 96552507
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate
CID 87320947
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate (CID 96552191) is tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate is CC(C)N(C(=O)[C@H](C)N)[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate?
The InChIKey is AQSVDVTZBHXIFJ-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-11(2)20(15(21)12(3)18)14-10-8-7-9-13(14)19-16(22)23-17(4,5)6/h11-14H,7-10,18H2,1-6H3,(H,19,22)/t12-,13+,14-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate is sourced from PubChem (CID 96552191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).