(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid

C16H17FN2O3S2 — CID 51053759

IUPAC(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1sc(-c2cccc(F)c2)nc1C)C(=O)O
InChIInChI=1S/C16H17FN2O3S2/c1-9-13(14(20)19-12(16(21)22)6-7-23-2)24-15(18-9)10-4-3-5-11(17)8-10/h3-5,8,12H,6-7H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyURXXXNCOWPTFPW-LBPRGKRZSA-N
MW368.46 g/mol
LogP3.19
Rot. Bonds7

About (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 51053759) has the molecular formula C16H17FN2O3S2 and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID51053759
Molecular FormulaC16H17FN2O3S2
Molecular Weight368.46 g/mol
Exact Mass368.07
IUPAC Name(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1sc(-c2cccc(F)c2)nc1C)C(=O)O
InChIInChI=1S/C16H17FN2O3S2/c1-9-13(14(20)19-12(16(21)22)6-7-23-2)24-15(18-9)10-4-3-5-11(17)8-10/h3-5,8,12H,6-7H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyURXXXNCOWPTFPW-LBPRGKRZSA-N
XLogP3.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

N'-[2-(3-fluorophenyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418648
(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 82032622
(2S)-2-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 107564441
(2S)-2-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 107563777
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 51663849
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 74586861
4-methyl-2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 82032654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 51053759) is (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1sc(-c2cccc(F)c2)nc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is URXXXNCOWPTFPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17FN2O3S2/c1-9-13(14(20)19-12(16(21)22)6-7-23-2)24-15(18-9)10-4-3-5-11(17)8-10/h3-5,8,12H,6-7H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 51053759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).