tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate

C19H23N3O4 — CID 134901970

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
SMILESCOc1ccccc1C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-15(17(23)21-13-12-20)10-7-9-14-8-5-6-11-16(14)25-4/h5-6,8,11,15H,10,13H2,1-4H3,(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyGFFYVTSSLKMLHW-HNNXBMFYSA-N
MW357.41 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate (PubChem CID 134901970) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
PubChem CID134901970
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
SMILESCOc1ccccc1C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-15(17(23)21-13-12-20)10-7-9-14-8-5-6-11-16(14)25-4/h5-6,8,11,15H,10,13H2,1-4H3,(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyGFFYVTSSLKMLHW-HNNXBMFYSA-N
XLogP1.97
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
CID 138963266
(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69276432
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965
tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 118234456
[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102377367
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate (CID 134901970) is tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate is COc1ccccc1C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate?
The InChIKey is GFFYVTSSLKMLHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-15(17(23)21-13-12-20)10-7-9-14-8-5-6-11-16(14)25-4/h5-6,8,11,15H,10,13H2,1-4H3,(H,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate has a molecular weight of 357.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate is sourced from PubChem (CID 134901970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).