3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17N3O4 — CID 57115707

IUPAC3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccnc(C#N)c1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-13(20)17-11(12(18)19)7-9-4-5-16-10(6-9)8-15/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAJLWTHHIODBMII-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.47
Rot. Bonds4

About 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 57115707) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID57115707
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccnc(C#N)c1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-13(20)17-11(12(18)19)7-9-4-5-16-10(6-9)8-15/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAJLWTHHIODBMII-UHFFFAOYSA-N
XLogP1.47
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313606
3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313580
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 57115707) is 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccnc(C#N)c1)C(=O)O.
What is the InChIKey of 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is AJLWTHHIODBMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2,3)21-13(20)17-11(12(18)19)7-9-4-5-16-10(6-9)8-15/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 57115707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).