(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid

C34H40N4O8 — CID 44533263

IUPAC(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O.C[C@H](NC(=O)c1conc1-c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/2C17H20N2O4/c1-10(16(21)22)18-15(20)13-9-23-19-14(13)11-5-7-12(8-6-11)17(2,3)4;1-10(16(21)22)18-15(20)14-9-13(19-23-14)11-5-7-12(8-6-11)17(2,3)4/h2*5-10H,1-4H3,(H,18,20)(H,21,22)/t2*10-/m00/s1
InChIKeyIJIYPXINGFGVEO-LARVRRBISA-N
MW632.71 g/mol
LogP5.68
Rot. Bonds8

About (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid

(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid (PubChem CID 44533263) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid
PubChem CID44533263
Molecular FormulaC34H40N4O8
Molecular Weight632.71 g/mol
Exact Mass632.28
IUPAC Name(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O.C[C@H](NC(=O)c1conc1-c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/2C17H20N2O4/c1-10(16(21)22)18-15(20)13-9-23-19-14(13)11-5-7-12(8-6-11)17(2,3)4;1-10(16(21)22)18-15(20)14-9-13(19-23-14)11-5-7-12(8-6-11)17(2,3)4/h2*5-10H,1-4H3,(H,18,20)(H,21,22)/t2*10-/m00/s1
InChIKeyIJIYPXINGFGVEO-LARVRRBISA-N
XLogP5.68
TPSA184.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Related Compounds

(2R,3R)-2,3-dihydroxy-N-(4-(isoxazol-3-yl)benzyl)-4-oxo-4-((R)-2-phenylpyrrolidin-1-yl)butanamide
CID 54584510
US10759813, Example 12-9
CID 89961858
US10759813, Example 12-8
CID 89961908
(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]-3-hydroxypropanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]-3-hydroxypropanoic acid
CID 44533260
(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]-4-methylpentanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 44533266
(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
(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 44533272
N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide
CID 91808203
US10759813, Example 12-7
CID 89962476
methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 46830316
4-[[3-(2-Fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 123679387
4-[[3-(3-Fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 123901496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid (CID 44533263) is (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O.C[C@H](NC(=O)c1conc1-c1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The InChIKey is IJIYPXINGFGVEO-LARVRRBISA-N. The full InChI is InChI=1S/2C17H20N2O4/c1-10(16(21)22)18-15(20)13-9-23-19-14(13)11-5-7-12(8-6-11)17(2,3)4;1-10(16(21)22)18-15(20)14-9-13(19-23-14)11-5-7-12(8-6-11)17(2,3)4/h2*5-10H,1-4H3,(H,18,20)(H,21,22)/t2*10-/m00/s1.
What are the key properties of (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid?
(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid has a molecular weight of 632.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 44533263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).