tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate

C16H22N2O4 — CID 11702249

IUPACtert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13(14(20)17-9-10-19)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyWFIHUJGSDBPSIV-ZDUSSCGKSA-N
MW306.36 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate (PubChem CID 11702249) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
PubChem CID11702249
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13(14(20)17-9-10-19)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyWFIHUJGSDBPSIV-ZDUSSCGKSA-N
XLogP1.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
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propan-2-yl N-[(2R)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
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PD 157672
CID 5311350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate (CID 11702249) is tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate?
The InChIKey is WFIHUJGSDBPSIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13(14(20)17-9-10-19)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11702249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).