(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid

C18H17N5O4S — CID 71720060

IUPAC(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)O)n[nH]1
InChIInChI=1S/C18H17N5O4S/c1-9-14(12-8-13(23-22-12)16(25)19-10(2)17(26)27)28-18(20-9)21-15(24)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,19,25)(H,22,23)(H,26,27)(H,20,21,24)/t10-/m0/s1
InChIKeyLYKXQBGLQLRIHP-JTQLQIEISA-N
MW399.43 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid

(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71720060) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID71720060
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)O)n[nH]1
InChIInChI=1S/C18H17N5O4S/c1-9-14(12-8-13(23-22-12)16(25)19-10(2)17(26)27)28-18(20-9)21-15(24)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,19,25)(H,22,23)(H,26,27)(H,20,21,24)/t10-/m0/s1
InChIKeyLYKXQBGLQLRIHP-JTQLQIEISA-N
XLogP2.30
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid (CID 71720060) is (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)O)n[nH]1.
What is the InChIKey of (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is LYKXQBGLQLRIHP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-9-14(12-8-13(23-22-12)16(25)19-10(2)17(26)27)28-18(20-9)21-15(24)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,19,25)(H,22,23)(H,26,27)(H,20,21,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 399.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71720060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).