tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate

C29H36N2O5 — CID 140861319

IUPACtert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate
SMILESCON(C)C(=O)CO[C@H](c1ccccc1)[C@H](CN(C)C(=O)OC(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C29H36N2O5/c1-29(2,3)36-28(33)30(4)19-25(24-17-16-21-12-10-11-15-23(21)18-24)27(22-13-8-7-9-14-22)35-20-26(32)31(5)34-6/h7-18,25,27H,19-20H2,1-6H3/t25-,27-/m1/s1
InChIKeyRCZTWAUMWJJVOI-XNMGPUDCSA-N
MW492.62 g/mol
LogP5.57
Rot. Bonds9

About tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate

tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate (PubChem CID 140861319) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate
PubChem CID140861319
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Nametert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate
SMILESCON(C)C(=O)CO[C@H](c1ccccc1)[C@H](CN(C)C(=O)OC(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C29H36N2O5/c1-29(2,3)36-28(33)30(4)19-25(24-17-16-21-12-10-11-15-23(21)18-24)27(22-13-8-7-9-14-22)35-20-26(32)31(5)34-6/h7-18,25,27H,19-20H2,1-6H3/t25-,27-/m1/s1
InChIKeyRCZTWAUMWJJVOI-XNMGPUDCSA-N
XLogP5.57
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(2S,3S)-2-naphthalen-2-yl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]oxy-3-phenylpropyl]carbamate
CID 118675610
2-[(1S,2S)-3-[ethyl(methyl)amino]-2-naphthalen-2-yl-1-phenylpropoxy]acetamide
CID 118675529
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
4-hydroxy-N-methoxy-N-methyl-4-naphthalen-2-ylbutanamide
CID 135059721
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
CID 87402091
2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide
CID 118675458
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-methoxy-2-phenylacetate
CID 67440226
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
(3S)-3-methoxy-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine
CID 68760026
(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine
CID 68761263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate (CID 140861319) is tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate is CON(C)C(=O)CO[C@H](c1ccccc1)[C@H](CN(C)C(=O)OC(C)(C)C)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate?
The InChIKey is RCZTWAUMWJJVOI-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-29(2,3)36-28(33)30(4)19-25(24-17-16-21-12-10-11-15-23(21)18-24)27(22-13-8-7-9-14-22)35-20-26(32)31(5)34-6/h7-18,25,27H,19-20H2,1-6H3/t25-,27-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate?
tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate has a molecular weight of 492.62 g/mol, XLogP of 5.57, 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,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 140861319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).