3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid

C16H18N2O4 — CID 91644907

IUPAC3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H18N2O4/c1-16(2,3)12(15(20)21)18-13(19)11-9-22-14(17-11)10-7-5-4-6-8-10/h4-9,12H,1-3H3,(H,18,19)(H,20,21)
InChIKeyWSQRKSHLQJBEFR-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.57
Rot. Bonds4

About 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid

3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid (PubChem CID 91644907) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
PubChem CID91644907
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H18N2O4/c1-16(2,3)12(15(20)21)18-13(19)11-9-22-14(17-11)10-7-5-4-6-8-10/h4-9,12H,1-3H3,(H,18,19)(H,20,21)
InChIKeyWSQRKSHLQJBEFR-UHFFFAOYSA-N
XLogP2.57
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]pentanoic acid
CID 119211721
methyl 3-phenyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 139229794
methyl 4-methyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]pentanoate
CID 139229788
2-(4-aminophenyl)-N-benzhydryl-1,3-oxazole-4-carboxamide
CID 3835810
N-(2-amino-1-cyclopropylethyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 119617767
N-(3-ethyl-2-hydroxypentyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 111437218
N-[(2R)-2-(ethylamino)propyl]-2-phenyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 120651572
N-(benzylideneamino)-2-phenyl-1,3-oxazole-4-carboxamide
CID 3753779
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
N-(2-methylpiperidin-4-yl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 120598684
2-(4-aminophenyl)-N-pentan-3-yl-1,3-oxazole-4-carboxamide
CID 3872955
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid (CID 91644907) is 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid is CC(C)(C)C(NC(=O)c1coc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid?
The InChIKey is WSQRKSHLQJBEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)12(15(20)21)18-13(19)11-9-22-14(17-11)10-7-5-4-6-8-10/h4-9,12H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid?
3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 91644907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).