(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid

C18H21FN2O3S — CID 97337275

IUPAC(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@](C)(CC(=O)O)NC(=O)Cc1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN2O3S/c1-3-18(2,10-17(23)24)21-15(22)9-14-11-25-16(20-14)8-12-4-6-13(19)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyXTPAKKVKPYFKFE-SFHVURJKSA-N
MW364.44 g/mol
LogP3.18
Rot. Bonds8

About (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid

(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 97337275) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID97337275
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@](C)(CC(=O)O)NC(=O)Cc1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN2O3S/c1-3-18(2,10-17(23)24)21-15(22)9-14-11-25-16(20-14)8-12-4-6-13(19)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyXTPAKKVKPYFKFE-SFHVURJKSA-N
XLogP3.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119523102
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119501988
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119368491
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(2-hydroxypropyl)acetamide
CID 110907848
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 48673152
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119451715
2-(2-benzyl-1,3-thiazol-4-yl)-N-[(2R)-2-hydroxy-2-phenylpropyl]acetamide
CID 95769499
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119392498
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
CID 65042316
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 154859701

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid (CID 97337275) is (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@@](C)(CC(=O)O)NC(=O)Cc1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is XTPAKKVKPYFKFE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-3-18(2,10-17(23)24)21-15(22)9-14-11-25-16(20-14)8-12-4-6-13(19)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 97337275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).