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

C17H20N2O4S — CID 97324502

IUPAC(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid
SMILESCc1nc(COc2cccc(C(=O)N(C)C[C@H](C)C(=O)O)c2)cs1
InChIInChI=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
InChIKeyUWFSFVVTJGLRNT-NSHDSACASA-N
MW348.42 g/mol
LogP2.82
Rot. Bonds7

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 CID97324502
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid
SMILESCc1nc(COc2cccc(C(=O)N(C)C[C@H](C)C(=O)O)c2)cs1
InChIInChI=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
InChIKeyUWFSFVVTJGLRNT-NSHDSACASA-N
XLogP2.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).