tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C27H36N2O4 — CID 126338541

IUPACtert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-26(31)29-24(19-32-18-20-10-6-4-7-11-20)25(30)28-23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21,24H,5,8-9,12-13,18-19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyDXASDVJRNMHVDZ-DEOSSOPVSA-N
MW452.60 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 126338541) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID126338541
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-26(31)29-24(19-32-18-20-10-6-4-7-11-20)25(30)28-23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21,24H,5,8-9,12-13,18-19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyDXASDVJRNMHVDZ-DEOSSOPVSA-N
XLogP5.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126339869
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 126338541) is tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(C2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is DXASDVJRNMHVDZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(2,3)33-26(31)29-24(19-32-18-20-10-6-4-7-11-20)25(30)28-23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21,24H,5,8-9,12-13,18-19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 452.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 126338541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).