tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate

C23H29NO4 — CID 102479340

IUPACtert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](c1ccc(C)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO4/c1-17-11-13-20(14-12-17)21(15-18(2)25)24(22(26)28-23(3,4)5)27-16-19-9-7-6-8-10-19/h6-14,21H,15-16H2,1-5H3/t21-/m0/s1
InChIKeyKMHIVEBYKGADOF-NRFANRHFSA-N
MW383.49 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate

tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate (PubChem CID 102479340) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
PubChem CID102479340
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](c1ccc(C)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO4/c1-17-11-13-20(14-12-17)21(15-18(2)25)24(22(26)28-23(3,4)5)27-16-19-9-7-6-8-10-19/h6-14,21H,15-16H2,1-5H3/t21-/m0/s1
InChIKeyKMHIVEBYKGADOF-NRFANRHFSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
CID 102479343
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
4-(dimethylamino)-4-(4-methylphenyl)butan-2-one
CID 82126356
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid
CID 175353502
tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
CID 171824486
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate (CID 102479340) is tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate is CC(=O)C[C@@H](c1ccc(C)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
The InChIKey is KMHIVEBYKGADOF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO4/c1-17-11-13-20(14-12-17)21(15-18(2)25)24(22(26)28-23(3,4)5)27-16-19-9-7-6-8-10-19/h6-14,21H,15-16H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate has a molecular weight of 383.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).