tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate

C17H23NO4 — CID 57003733

IUPACtert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)[C@H](Cc1ccccc1)N(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-13(20)15(12-14-8-6-5-7-9-14)18(10-11-19)16(21)22-17(2,3)4/h5-9,11,15H,10,12H2,1-4H3/t15-/m0/s1
InChIKeyODQPJKZICPFMSY-HNNXBMFYSA-N
MW305.37 g/mol
LogP2.62
Rot. Bonds6

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

tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 57003733) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID57003733
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)[C@H](Cc1ccccc1)N(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-13(20)15(12-14-8-6-5-7-9-14)18(10-11-19)16(21)22-17(2,3)4/h5-9,11,15H,10,12H2,1-4H3/t15-/m0/s1
InChIKeyODQPJKZICPFMSY-HNNXBMFYSA-N
XLogP2.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 130815225
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl N-[(2S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-(2-oxoethyl)carbamate
CID 86750264
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate (CID 57003733) is tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate is CC(=O)[C@H](Cc1ccccc1)N(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is ODQPJKZICPFMSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(20)15(12-14-8-6-5-7-9-14)18(10-11-19)16(21)22-17(2,3)4/h5-9,11,15H,10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57003733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).