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

C18H21FN2O3S — CID 119194046

IUPAC(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1sc(Cc2ccc(F)cc2)nc1C)C(=O)O
InChIInChI=1S/C18H21FN2O3S/c1-4-10(2)15(18(23)24)21-17(22)16-11(3)20-14(25-16)9-12-5-7-13(19)8-6-12/h5-8,10,15H,4,9H2,1-3H3,(H,21,22)(H,23,24)/t10-,15-/m0/s1
InChIKeyBXZHBSWSIDIARQ-BONVTDFDSA-N
MW364.44 g/mol
LogP3.41
Rot. Bonds7

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

(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 119194046) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
PubChem CID119194046
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1sc(Cc2ccc(F)cc2)nc1C)C(=O)O
InChIInChI=1S/C18H21FN2O3S/c1-4-10(2)15(18(23)24)21-17(22)16-11(3)20-14(25-16)9-12-5-7-13(19)8-6-12/h5-8,10,15H,4,9H2,1-3H3,(H,21,22)(H,23,24)/t10-,15-/m0/s1
InChIKeyBXZHBSWSIDIARQ-BONVTDFDSA-N
XLogP3.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid (CID 119194046) is (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1sc(Cc2ccc(F)cc2)nc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is BXZHBSWSIDIARQ-BONVTDFDSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-4-10(2)15(18(23)24)21-17(22)16-11(3)20-14(25-16)9-12-5-7-13(19)8-6-12/h5-8,10,15H,4,9H2,1-3H3,(H,21,22)(H,23,24)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).