tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate

C31H40N2O5 — CID 59116563

IUPACtert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate
SMILESCC(C)(CO)C[C@@H](CNc1ccccc1Oc1ccccc1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H40N2O5/c1-30(2,3)38-29(35)33-24(19-31(4,5)22-34)20-32-25-15-9-10-16-26(25)37-28-18-12-11-17-27(28)36-21-23-13-7-6-8-14-23/h6-18,24,32,34H,19-22H2,1-5H3,(H,33,35)/t24-/m0/s1
InChIKeyWBHCEXXIVWJCEX-DEOSSOPVSA-N
MW520.67 g/mol
LogP6.77
Rot. Bonds12

About tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate (PubChem CID 59116563) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate
PubChem CID59116563
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Nametert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate
SMILESCC(C)(CO)C[C@@H](CNc1ccccc1Oc1ccccc1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H40N2O5/c1-30(2,3)38-29(35)33-24(19-31(4,5)22-34)20-32-25-15-9-10-16-26(25)37-28-18-12-11-17-27(28)36-21-23-13-7-6-8-14-23/h6-18,24,32,34H,19-22H2,1-5H3,(H,33,35)/t24-/m0/s1
InChIKeyWBHCEXXIVWJCEX-DEOSSOPVSA-N
XLogP6.77
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate
CID 59116541
tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate
CID 22086813
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl N-[1-(methylamino)-1-oxo-5-(2-phenylmethoxyphenyl)pent-4-en-2-yl]carbamate
CID 175536658
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate (CID 59116563) is tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate is CC(C)(CO)C[C@@H](CNc1ccccc1Oc1ccccc1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate?
The InChIKey is WBHCEXXIVWJCEX-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-30(2,3)38-29(35)33-24(19-31(4,5)22-34)20-32-25-15-9-10-16-26(25)37-28-18-12-11-17-27(28)36-21-23-13-7-6-8-14-23/h6-18,24,32,34H,19-22H2,1-5H3,(H,33,35)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate is sourced from PubChem (CID 59116563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).