4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid

C12H18N2O4 — CID 80539351

IUPAC4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCc1noc(C)c1CC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-7(12(16)17)4-5-13-11(15)6-10-8(2)14-18-9(10)3/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeySRMMRMWFROXONS-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.06
Rot. Bonds6

About 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid

4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 80539351) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid
PubChem CID80539351
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCc1noc(C)c1CC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-7(12(16)17)4-5-13-11(15)6-10-8(2)14-18-9(10)3/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeySRMMRMWFROXONS-UHFFFAOYSA-N
XLogP1.06
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2-methylbutanoic acid
CID 80538543
N-(3-amino-3-phenylpropyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 80505661
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]propanoic acid
CID 16770026
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 111471637
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593398
(2R)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylpentanoic acid
CID 78975585
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
(2S)-5-amino-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-5-oxopentanoic acid
CID 61145159
(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 61136424
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111461266
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254605
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid (CID 80539351) is 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid is Cc1noc(C)c1CC(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is SRMMRMWFROXONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(12(16)17)4-5-13-11(15)6-10-8(2)14-18-9(10)3/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid?
4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).