(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

C34H40N4O10 — CID 44533260

IUPAC(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
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)N[C@@H](CO)C(=O)O)on2)cc1.CC(C)(C)c1ccc(-c2nocc2C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/2C17H20N2O5/c1-17(2,3)11-6-4-10(5-7-11)14-12(9-24-19-14)15(21)18-13(8-20)16(22)23;1-17(2,3)11-6-4-10(5-7-11)12-8-14(24-19-12)15(21)18-13(9-20)16(22)23/h4-7,9,13,20H,8H2,1-3H3,(H,18,21)(H,22,23);4-8,13,20H,9H2,1-3H3,(H,18,21)(H,22,23)/t2*13-/m00/s1
InChIKeyQPKIVCHYIWTTFZ-CHNGVTQJSA-N
MW664.71 g/mol
LogP3.63
Rot. Bonds10

About (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

(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 (PubChem CID 44533260) has the molecular formula C34H40N4O10 and a molecular weight of 664.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44533260
Molecular FormulaC34H40N4O10
Molecular Weight664.71 g/mol
Exact Mass664.27
IUPAC Name(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
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)N[C@@H](CO)C(=O)O)on2)cc1.CC(C)(C)c1ccc(-c2nocc2C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/2C17H20N2O5/c1-17(2,3)11-6-4-10(5-7-11)14-12(9-24-19-14)15(21)18-13(8-20)16(22)23;1-17(2,3)11-6-4-10(5-7-11)12-8-14(24-19-12)15(21)18-13(9-20)16(22)23/h4-7,9,13,20H,8H2,1-3H3,(H,18,21)(H,22,23);4-8,13,20H,9H2,1-3H3,(H,18,21)(H,22,23)/t2*13-/m00/s1
InChIKeyQPKIVCHYIWTTFZ-CHNGVTQJSA-N
XLogP3.63
TPSA225.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 53.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 44533263
(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
(2S,4R)-5-(5'-Chloro-2'-fluorobiphenyl-4-yl)-2-hydroxymethyl-2-methyl-4-[(3-propylisoxazole-5-carbonyl)amino]pentanoic Acid
CID 89964581
(2S,4R)-5-(5'-Chloro-2'-fluorobiphenyl-4-yl)-4-[(3-ethylisoxazole-5-carbonyl)amino]-2-hydroxymethyl-2-methylpentanoic Acid
CID 89964607

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(-c2cc(C(=O)N[C@@H](CO)C(=O)O)on2)cc1.CC(C)(C)c1ccc(-c2nocc2C(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is QPKIVCHYIWTTFZ-CHNGVTQJSA-N. The full InChI is InChI=1S/2C17H20N2O5/c1-17(2,3)11-6-4-10(5-7-11)14-12(9-24-19-14)15(21)18-13(8-20)16(22)23;1-17(2,3)11-6-4-10(5-7-11)12-8-14(24-19-12)15(21)18-13(9-20)16(22)23/h4-7,9,13,20H,8H2,1-3H3,(H,18,21)(H,22,23);4-8,13,20H,9H2,1-3H3,(H,18,21)(H,22,23)/t2*13-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 664.71 g/mol, XLogP of 3.63, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44533260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).