(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid

C24H25N3O8S — CID 162009220

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid (PubChem CID 162009220) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
• PubChem CID: 162009220
• Molecular Formula: C24H25N3O8S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.14
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
• SMILES: CCC(=O)O.O=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O6S.C3H6O2/c25-19(26)10-16(13-5-6-17-18(9-13)30-12-29-17)23-21(28)22-15-4-1-7-24(20(15)27)11-14-3-2-8-31-14;1-2-3(4)5/h1-9,16H,10-12H2,(H,25,26)(H2,22,23,28);2H2,1H3,(H,4,5)/t16-;/m0./s1
• InChIKey: YTGBPOOCDYVIPN-NTISSMGPSA-N
• XLogP: 3.51
• TPSA: 156.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid (CID 162009220) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid is CCC(=O)O.O=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1ccc2c(c1)OCO2.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid?

The InChIKey is YTGBPOOCDYVIPN-NTISSMGPSA-N. The full InChI is InChI=1S/C21H19N3O6S.C3H6O2/c25-19(26)10-16(13-5-6-17-18(9-13)30-12-29-17)23-21(28)22-15-4-1-7-24(20(15)27)11-14-3-2-8-31-14;1-2-3(4)5/h1-9,16H,10-12H2,(H,25,26)(H2,22,23,28);2H2,1H3,(H,4,5)/t16-;/m0./s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid has a molecular weight of 515.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid is sourced from PubChem (CID 162009220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).