[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid

C28H32N2O4 — CID 118037797

IUPAC[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
SMILESCOc1ccc(N(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C28H32N2O4/c1-28(2,3)30(27(32)33)25(19-21-11-7-5-8-12-21)26(31)29(20-22-13-9-6-10-14-22)23-15-17-24(34-4)18-16-23/h5-18,25H,19-20H2,1-4H3,(H,32,33)/t25-/m0/s1
InChIKeyXMZHVNVFNDKZJE-VWLOTQADSA-N
MW460.57 g/mol
LogP5.62
Rot. Bonds8

About [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid

[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid (PubChem CID 118037797) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
PubChem CID118037797
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
SMILESCOc1ccc(N(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C28H32N2O4/c1-28(2,3)30(27(32)33)25(19-21-11-7-5-8-12-21)26(31)29(20-22-13-9-6-10-14-22)23-15-17-24(34-4)18-16-23/h5-18,25H,19-20H2,1-4H3,(H,32,33)/t25-/m0/s1
InChIKeyXMZHVNVFNDKZJE-VWLOTQADSA-N
XLogP5.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
2-amino-N-benzyl-N-(4-methoxyphenyl)butanamide;hydrochloride
CID 75429738
2-amino-N-benzyl-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 119032182
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid
CID 57363327
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
(2S)-2-acetamido-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 144836010
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid (CID 118037797) is [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid is COc1ccc(N(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is XMZHVNVFNDKZJE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-28(2,3)30(27(32)33)25(19-21-11-7-5-8-12-21)26(31)29(20-22-13-9-6-10-14-22)23-15-17-24(34-4)18-16-23/h5-18,25H,19-20H2,1-4H3,(H,32,33)/t25-/m0/s1.
What are the key properties of [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 460.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118037797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).