tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate

C23H32N2O4 — CID 58759815

IUPACtert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25(15-18-11-8-12-19(13-18)28-4)16-21(26)20(24)14-17-9-6-5-7-10-17/h5-13,20-21,26H,14-16,24H2,1-4H3/t20-,21+/m0/s1
InChIKeyFFJMMCGBPCECEF-LEWJYISDSA-N
MW400.52 g/mol
LogP3.36
Rot. Bonds8

About tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate

tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 58759815) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
PubChem CID58759815
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25(15-18-11-8-12-19(13-18)28-4)16-21(26)20(24)14-17-9-6-5-7-10-17/h5-13,20-21,26H,14-16,24H2,1-4H3/t20-,21+/m0/s1
InChIKeyFFJMMCGBPCECEF-LEWJYISDSA-N
XLogP3.36
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173159390
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate
CID 141232493
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
CID 69321597
benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58998613
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 58759815) is tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate is COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The InChIKey is FFJMMCGBPCECEF-LEWJYISDSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25(15-18-11-8-12-19(13-18)28-4)16-21(26)20(24)14-17-9-6-5-7-10-17/h5-13,20-21,26H,14-16,24H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 58759815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).