tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate

C17H26N2O5 — CID 91135021

IUPACtert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate
SMILESCON(C)C(=O)[C@@H](O)C(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)18-11-13(12-9-7-6-8-10-12)14(20)15(21)19(4)23-5/h6-10,13-14,20H,11H2,1-5H3,(H,18,22)/t13?,14-/m0/s1
InChIKeyZTBQKFRRGSXIIZ-KZUDCZAMSA-N
MW338.40 g/mol
LogP1.68
Rot. Bonds6

About tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate

tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate (PubChem CID 91135021) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate
PubChem CID91135021
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate
SMILESCON(C)C(=O)[C@@H](O)C(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)18-11-13(12-9-7-6-8-10-12)14(20)15(21)19(4)23-5/h6-10,13-14,20H,11H2,1-5H3,(H,18,22)/t13?,14-/m0/s1
InChIKeyZTBQKFRRGSXIIZ-KZUDCZAMSA-N
XLogP1.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamic acid
CID 87978009
tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
CID 174367190
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[2-[(2-hydroxy-1,2-diphenylethyl)-methylamino]-2-oxoethyl]carbamate
CID 123313324
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
[4-[methoxy(methyl)amino]-4-oxo-3-phenylbutyl]carbamic acid
CID 87996763
tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
CID 95145487
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[(2S)-3-(2-cyanophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 11121161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate (CID 91135021) is tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate is CON(C)C(=O)[C@@H](O)C(CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate?
The InChIKey is ZTBQKFRRGSXIIZ-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)18-11-13(12-9-7-6-8-10-12)14(20)15(21)19(4)23-5/h6-10,13-14,20H,11H2,1-5H3,(H,18,22)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate?
tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate has a molecular weight of 338.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate is sourced from PubChem (CID 91135021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).