tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C17H24N4O3 — CID 58336634

IUPACtert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O3/c1-17(2,3)24-16(23)19-14(11-13-9-7-6-8-10-13)15(22)21(5)20(4)12-18/h6-10,14H,11H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKeyXPAQIAVJQQLSGS-AWEZNQCLSA-N
MW332.40 g/mol
LogP1.91
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 58336634) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID58336634
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nametert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O3/c1-17(2,3)24-16(23)19-14(11-13-9-7-6-8-10-13)15(22)21(5)20(4)12-18/h6-10,14H,11H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKeyXPAQIAVJQQLSGS-AWEZNQCLSA-N
XLogP1.91
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
Leucyl-phenylalanine amide
CID 3082491
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
PD 157672
CID 5311350
N-acetyl-phenylalanyl-glycine-nitrile
CID 11086036
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
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CID 664250
(3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 44572036
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-phenylphenyl)ethyl]carbamate
CID 11494632
tert-butyl N-[(1S)-2-(4-bromophenyl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11494672
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 58336634) is tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XPAQIAVJQQLSGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-17(2,3)24-16(23)19-14(11-13-9-7-6-8-10-13)15(22)21(5)20(4)12-18/h6-10,14H,11H2,1-5H3,(H,19,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58336634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).