methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H21N3O4 — CID 134373211

IUPACmethyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCc1ccc(C#N)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-7-12-6-5-11(9-17)10-18-12/h5-6,10,13H,7-8H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyIAHHBRARQNELQX-ZDUSSCGKSA-N
MW319.36 g/mol
LogP1.95
Rot. Bonds5

About methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134373211) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID134373211
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCc1ccc(C#N)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-7-12-6-5-11(9-17)10-18-12/h5-6,10,13H,7-8H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyIAHHBRARQNELQX-ZDUSSCGKSA-N
XLogP1.95
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118862961
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid
CID 139815836
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
CID 91571702
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl (2S)-4-(2-aminopyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102115121
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11623978
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134373211) is methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCc1ccc(C#N)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IAHHBRARQNELQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-7-12-6-5-11(9-17)10-18-12/h5-6,10,13H,7-8H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 319.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134373211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).