(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid

C12H18N2O4 — CID 81362291

IUPAC(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1nc(C)c(C(=O)N[C@H](C(=O)O)C(C)(C)C)o1
InChIInChI=1S/C12H18N2O4/c1-6-8(18-7(2)13-6)10(15)14-9(11(16)17)12(3,4)5/h9H,1-5H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyIDZYLSYYSLJBSQ-SECBINFHSA-N
MW254.29 g/mol
LogP1.52
Rot. Bonds3

About (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 81362291) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID81362291
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1nc(C)c(C(=O)N[C@H](C(=O)O)C(C)(C)C)o1
InChIInChI=1S/C12H18N2O4/c1-6-8(18-7(2)13-6)10(15)14-9(11(16)17)12(3,4)5/h9H,1-5H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyIDZYLSYYSLJBSQ-SECBINFHSA-N
XLogP1.52
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833856
N-(1-chloropropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114299594
(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]hexanedioic acid
CID 107831662
N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 107156647
N-(1-bromobutan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114307729
N-(5-chloropentan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114305863
N-(2-chloropropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114296555
N-(1-chloro-4-methylpentan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114300930
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353004
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 119524175
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 81362291) is (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid is Cc1nc(C)c(C(=O)N[C@H](C(=O)O)C(C)(C)C)o1.
What is the InChIKey of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is IDZYLSYYSLJBSQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-6-8(18-7(2)13-6)10(15)14-9(11(16)17)12(3,4)5/h9H,1-5H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 81362291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).