(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

C16H17FN2O3S2 — CID 124647486

IUPAC(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C16H17FN2O3S2/c1-23-7-6-13(16(21)22)19-14(20)8-12-9-24-15(18-12)10-2-4-11(17)5-3-10/h2-5,9,13H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1
InChIKeyJDQCAGWFYZSQAT-CYBMUJFWSA-N
MW368.46 g/mol
LogP2.81
Rot. Bonds8

About (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 124647486) has the molecular formula C16H17FN2O3S2 and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID124647486
Molecular FormulaC16H17FN2O3S2
Molecular Weight368.46 g/mol
Exact Mass368.07
IUPAC Name(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C16H17FN2O3S2/c1-23-7-6-13(16(21)22)19-14(20)8-12-9-24-15(18-12)10-2-4-11(17)5-3-10/h2-5,9,13H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1
InChIKeyJDQCAGWFYZSQAT-CYBMUJFWSA-N
XLogP2.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647560
(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 29132624
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 96565107
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 27260322
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
N-(3,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8572766
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45369812
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 124647486) is (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JDQCAGWFYZSQAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17FN2O3S2/c1-23-7-6-13(16(21)22)19-14(20)8-12-9-24-15(18-12)10-2-4-11(17)5-3-10/h2-5,9,13H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 368.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124647486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).