(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid

C18H19N5O3S — CID 119942953

About (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid

(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid (PubChem CID 119942953) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
• PubChem CID: 119942953
• Molecular Formula: C18H19N5O3S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.12
• IUPAC Name: (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@H](C)C(=O)O)nc2n1
• InChI: InChI=1S/C18H19N5O3S/c1-10-8-11(2)23-17(19-10)21-18(22-23)27-9-13-6-4-5-7-14(13)15(24)20-12(3)16(25)26/h4-8,12H,9H2,1-3H3,(H,20,24)(H,25,26)/t12-/m0/s1
• InChIKey: FHKBZHXOJMZEGN-LBPRGKRZSA-N
• XLogP: 2.24
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid (CID 119942953) is (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid is Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@H](C)C(=O)O)nc2n1.

What is the InChIKey of (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid?

The InChIKey is FHKBZHXOJMZEGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10-8-11(2)23-17(19-10)21-18(22-23)27-9-13-6-4-5-7-14(13)15(24)20-12(3)16(25)26/h4-8,12H,9H2,1-3H3,(H,20,24)(H,25,26)/t12-/m0/s1.

What are the key properties of (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid?

(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 385.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119942953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).