(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid

C17H20N2O4S — CID 97324502

About (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid

(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid (PubChem CID 97324502) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid
• PubChem CID: 97324502
• Molecular Formula: C17H20N2O4S
• Molecular Weight: 348.42 g/mol
• Exact Mass: 348.11
• IUPAC Name: (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid
• SMILES: Cc1nc(COc2cccc(C(=O)N(C)C[C@H](C)C(=O)O)c2)cs1
• InChI: InChI=1S/C17H20N2O4S/c1-11(17(21)22)8-19(3)16(20)13-5-4-6-15(7-13)23-9-14-10-24-12(2)18-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)/t11-/m0/s1
• InChIKey: UWFSFVVTJGLRNT-NSHDSACASA-N
• XLogP: 2.82
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.42
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid (CID 97324502) is (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid is Cc1nc(COc2cccc(C(=O)N(C)C[C@H](C)C(=O)O)c2)cs1.

What is the InChIKey of (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid?

The InChIKey is UWFSFVVTJGLRNT-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(17(21)22)8-19(3)16(20)13-5-4-6-15(7-13)23-9-14-10-24-12(2)18-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)/t11-/m0/s1.

What are the key properties of (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid?

(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 97324502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).