tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate

C29H34N2O5 — CID 86750264

IUPACtert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate
SMILESCOc1ccccc1CN(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H34N2O5/c1-29(2,3)36-28(34)31(16-17-32)25(19-21-14-15-22-10-6-7-11-23(22)18-21)27(33)30(4)20-24-12-8-9-13-26(24)35-5/h6-15,17-18,25H,16,19-20H2,1-5H3/t25-/m0/s1
InChIKeyGWTXWDRJRUCMBD-VWLOTQADSA-N
MW490.60 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate

tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate (PubChem CID 86750264) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate
PubChem CID86750264
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Nametert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate
SMILESCOc1ccccc1CN(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H34N2O5/c1-29(2,3)36-28(34)31(16-17-32)25(19-21-14-15-22-10-6-7-11-23(22)18-21)27(33)30(4)20-24-12-8-9-13-26(24)35-5/h6-15,17-18,25H,16,19-20H2,1-5H3/t25-/m0/s1
InChIKeyGWTXWDRJRUCMBD-VWLOTQADSA-N
XLogP4.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 57003733
tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
CID 20677501
tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
CID 20677505
tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
CID 59047476
tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
CID 20677500
tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 10626649
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
(2S)-2-amino-N-[(2-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 61157066
tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
CID 142007543
tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
CID 68574261
tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 20827620
tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
CID 59965084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate (CID 86750264) is tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate is COc1ccccc1CN(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate?
The InChIKey is GWTXWDRJRUCMBD-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-29(2,3)36-28(34)31(16-17-32)25(19-21-14-15-22-10-6-7-11-23(22)18-21)27(33)30(4)20-24-12-8-9-13-26(24)35-5/h6-15,17-18,25H,16,19-20H2,1-5H3/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate?
tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate has a molecular weight of 490.60 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 86750264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).