(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

C40H52N4O8 — CID 44533266

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O.CC(C)C[C@H](NC(=O)c1conc1-c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/2C20H26N2O4/c1-12(2)10-16(19(24)25)21-18(23)15-11-26-22-17(15)13-6-8-14(9-7-13)20(3,4)5;1-12(2)10-16(19(24)25)21-18(23)17-11-15(22-26-17)13-6-8-14(9-7-13)20(3,4)5/h2*6-9,11-12,16H,10H2,1-5H3,(H,21,23)(H,24,25)/t2*16-/m00/s1
InChIKeyVVQWOSDAMZTEEX-QSZVZPBDSA-N
MW716.88 g/mol
LogP7.74
Rot. Bonds12

About (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

(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 (PubChem CID 44533266) has the molecular formula C40H52N4O8 and a molecular weight of 716.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44533266
Molecular FormulaC40H52N4O8
Molecular Weight716.88 g/mol
Exact Mass716.38
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O.CC(C)C[C@H](NC(=O)c1conc1-c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/2C20H26N2O4/c1-12(2)10-16(19(24)25)21-18(23)15-11-26-22-17(15)13-6-8-14(9-7-13)20(3,4)5;1-12(2)10-16(19(24)25)21-18(23)17-11-15(22-26-17)13-6-8-14(9-7-13)20(3,4)5/h2*6-9,11-12,16H,10H2,1-5H3,(H,21,23)(H,24,25)/t2*16-/m00/s1
InChIKeyVVQWOSDAMZTEEX-QSZVZPBDSA-N
XLogP7.74
TPSA184.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O.CC(C)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]-4-methylpentanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is VVQWOSDAMZTEEX-QSZVZPBDSA-N. The full InChI is InChI=1S/2C20H26N2O4/c1-12(2)10-16(19(24)25)21-18(23)15-11-26-22-17(15)13-6-8-14(9-7-13)20(3,4)5;1-12(2)10-16(19(24)25)21-18(23)17-11-15(22-26-17)13-6-8-14(9-7-13)20(3,4)5/h2*6-9,11-12,16H,10H2,1-5H3,(H,21,23)(H,24,25)/t2*16-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 716.88 g/mol, XLogP of 7.74, 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-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 is sourced from PubChem (CID 44533266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).