(2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid

C21H22N4O4S — CID 146147326

IUPAC(2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cn(Cc3cccs3)nn2)cc1)C(=O)O)C1CCOC1
InChIInChI=1S/C21H22N4O4S/c26-20(16-7-8-29-13-16)22-18(21(27)28)10-14-3-5-15(6-4-14)19-12-25(24-23-19)11-17-2-1-9-30-17/h1-6,9,12,16,18H,7-8,10-11,13H2,(H,22,26)(H,27,28)/t16?,18-/m0/s1
InChIKeyLJNSEGLFFRULCL-DAFXYXGESA-N
MW426.50 g/mol
LogP2.20
Rot. Bonds8

About (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid

(2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid (PubChem CID 146147326) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid
PubChem CID146147326
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cn(Cc3cccs3)nn2)cc1)C(=O)O)C1CCOC1
InChIInChI=1S/C21H22N4O4S/c26-20(16-7-8-29-13-16)22-18(21(27)28)10-14-3-5-15(6-4-14)19-12-25(24-23-19)11-17-2-1-9-30-17/h1-6,9,12,16,18H,7-8,10-11,13H2,(H,22,26)(H,27,28)/t16?,18-/m0/s1
InChIKeyLJNSEGLFFRULCL-DAFXYXGESA-N
XLogP2.20
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid (CID 146147326) is (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cn(Cc3cccs3)nn2)cc1)C(=O)O)C1CCOC1.
What is the InChIKey of (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid?
The InChIKey is LJNSEGLFFRULCL-DAFXYXGESA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-20(16-7-8-29-13-16)22-18(21(27)28)10-14-3-5-15(6-4-14)19-12-25(24-23-19)11-17-2-1-9-30-17/h1-6,9,12,16,18H,7-8,10-11,13H2,(H,22,26)(H,27,28)/t16?,18-/m0/s1.
What are the key properties of (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid?
(2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid has a molecular weight of 426.50 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxolane-3-carbonylamino)-3-[4-[1-(thiophen-2-ylmethyl)triazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 146147326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).