(3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

C15H13F3N2O3S — CID 164636432

IUPAC(3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCc1nscc1C(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H13F3N2O3S/c1-7-10(6-24-20-7)15(23)19-9(4-14(21)22)2-8-3-12(17)13(18)5-11(8)16/h3,5-6,9H,2,4H2,1H3,(H,19,23)(H,21,22)/t9-/m1/s1
InChIKeyPVAVXJNKGXCWJU-SECBINFHSA-N
MW358.34 g/mol
LogP2.68
Rot. Bonds6

About (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

(3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 164636432) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID164636432
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name(3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCc1nscc1C(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H13F3N2O3S/c1-7-10(6-24-20-7)15(23)19-9(4-14(21)22)2-8-3-12(17)13(18)5-11(8)16/h3,5-6,9H,2,4H2,1H3,(H,19,23)(H,21,22)/t9-/m1/s1
InChIKeyPVAVXJNKGXCWJU-SECBINFHSA-N
XLogP2.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 164636432) is (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid is Cc1nscc1C(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is PVAVXJNKGXCWJU-SECBINFHSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-7-10(6-24-20-7)15(23)19-9(4-14(21)22)2-8-3-12(17)13(18)5-11(8)16/h3,5-6,9H,2,4H2,1H3,(H,19,23)(H,21,22)/t9-/m1/s1.
What are the key properties of (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
(3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 358.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 164636432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).