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

C17H19FN2O3S — CID 119368491

IUPAC(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H19FN2O3S/c1-10(2)16(17(22)23)20-14(21)8-13-9-24-15(19-13)7-11-3-5-12(18)6-4-11/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyPPDYKIKZVJRLRA-MRXNPFEDSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds7

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

(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 119368491) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID119368491
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H19FN2O3S/c1-10(2)16(17(22)23)20-14(21)8-13-9-24-15(19-13)7-11-3-5-12(18)6-4-11/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyPPDYKIKZVJRLRA-MRXNPFEDSA-N
XLogP2.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(2-hydroxypropyl)acetamide
CID 110907848
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
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
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 48673152
N-(1-amino-2-methylpropan-2-yl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119523102
(3S)-3-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 97337275
2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 45369620
(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 29131539
(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 142371255

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (CID 119368491) is (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PPDYKIKZVJRLRA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-10(2)16(17(22)23)20-14(21)8-13-9-24-15(19-13)7-11-3-5-12(18)6-4-11/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).