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

C32H34F2N4O8 — CID 44533269

IUPAC(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)no1)C(=O)O.CC(C)C[C@H](NC(=O)c1conc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/2C16H17FN2O4/c1-9(2)7-13(16(21)22)18-15(20)12-8-23-19-14(12)10-3-5-11(17)6-4-10;1-9(2)7-13(16(21)22)18-15(20)14-8-12(19-23-14)10-3-5-11(17)6-4-10/h2*3-6,8-9,13H,7H2,1-2H3,(H,18,20)(H,21,22)/t2*13-/m00/s1
InChIKeyCEPKROORCDDHKS-CHNGVTQJSA-N
MW640.64 g/mol
LogP5.42
Rot. Bonds12

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

(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 44533269) has the molecular formula C32H34F2N4O8 and a molecular weight of 640.64 g/mol. Its IUPAC name is (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid
PubChem CID44533269
Molecular FormulaC32H34F2N4O8
Molecular Weight640.64 g/mol
Exact Mass640.23
IUPAC Name(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)no1)C(=O)O.CC(C)C[C@H](NC(=O)c1conc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/2C16H17FN2O4/c1-9(2)7-13(16(21)22)18-15(20)12-8-23-19-14(12)10-3-5-11(17)6-4-10;1-9(2)7-13(16(21)22)18-15(20)14-8-12(19-23-14)10-3-5-11(17)6-4-10/h2*3-6,8-9,13H,7H2,1-2H3,(H,18,20)(H,21,22)/t2*13-/m00/s1
InChIKeyCEPKROORCDDHKS-CHNGVTQJSA-N
XLogP5.42
TPSA184.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid (CID 44533269) is (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)no1)C(=O)O.CC(C)C[C@H](NC(=O)c1conc1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is CEPKROORCDDHKS-CHNGVTQJSA-N. The full InChI is InChI=1S/2C16H17FN2O4/c1-9(2)7-13(16(21)22)18-15(20)12-8-23-19-14(12)10-3-5-11(17)6-4-10;1-9(2)7-13(16(21)22)18-15(20)14-8-12(19-23-14)10-3-5-11(17)6-4-10/h2*3-6,8-9,13H,7H2,1-2H3,(H,18,20)(H,21,22)/t2*13-/m00/s1.
What are the key properties of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 640.64 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 44533269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).