methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate

C15H17N3O4S — CID 126831196

IUPACmethyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ncsc1Nc1ccccc1C
InChIInChI=1S/C15H17N3O4S/c1-9-5-3-4-6-10(9)18-14-12(16-8-23-14)13(20)17-11(7-19)15(21)22-2/h3-6,8,11,18-19H,7H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyVIXGTUGZOKKTFN-NSHDSACASA-N
MW335.39 g/mol
LogP1.46
Rot. Bonds6

About methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 126831196) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID126831196
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ncsc1Nc1ccccc1C
InChIInChI=1S/C15H17N3O4S/c1-9-5-3-4-6-10(9)18-14-12(16-8-23-14)13(20)17-11(7-19)15(21)22-2/h3-6,8,11,18-19H,7H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyVIXGTUGZOKKTFN-NSHDSACASA-N
XLogP1.46
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate (CID 126831196) is methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1ncsc1Nc1ccccc1C.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is VIXGTUGZOKKTFN-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9-5-3-4-6-10(9)18-14-12(16-8-23-14)13(20)17-11(7-19)15(21)22-2/h3-6,8,11,18-19H,7H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 335.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[5-(2-methylanilino)-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 126831196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).