3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H17N3O5 — CID 146313580

IUPAC3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2nc(C#N)oc2c1)C(=O)O
InChIInChI=1S/C16H17N3O5/c1-16(2,3)24-15(22)19-11(14(20)21)6-9-4-5-10-12(7-9)23-13(8-17)18-10/h4-5,7,11H,6H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyVQBXMVJATUVGIK-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.22
Rot. Bonds4

About 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313580) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID146313580
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2nc(C#N)oc2c1)C(=O)O
InChIInChI=1S/C16H17N3O5/c1-16(2,3)24-15(22)19-11(14(20)21)6-9-4-5-10-12(7-9)23-13(8-17)18-10/h4-5,7,11H,6H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyVQBXMVJATUVGIK-UHFFFAOYSA-N
XLogP2.22
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

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
3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57115707
(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169093975
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313580) is 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc2nc(C#N)oc2c1)C(=O)O.
What is the InChIKey of 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VQBXMVJATUVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-16(2,3)24-15(22)19-11(14(20)21)6-9-4-5-10-12(7-9)23-13(8-17)18-10/h4-5,7,11H,6H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).