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

C13H20N2O4 — CID 61136424

IUPAC(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)Cc1c(C)noc1C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-5-7(2)12(13(17)18)14-11(16)6-10-8(3)15-19-9(10)4/h7,12H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t7-,12?/m0/s1
InChIKeyODKUQRZVDJGWHR-KAJCPDDVSA-N
MW268.31 g/mol
LogP1.45
Rot. Bonds6

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

(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61136424) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61136424
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)Cc1c(C)noc1C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-5-7(2)12(13(17)18)14-11(16)6-10-8(3)15-19-9(10)4/h7,12H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t7-,12?/m0/s1
InChIKeyODKUQRZVDJGWHR-KAJCPDDVSA-N
XLogP1.45
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid
CID 61132680
(2R)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylpentanoic acid
CID 78975585
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43238767
(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119193935
3-methyl-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 43209831
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103751044
4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbutanoic acid
CID 80539351
(2S)-5-amino-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-5-oxopentanoic acid
CID 61145159
2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-pyridin-4-ylpropanoic acid
CID 146135264
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43027694
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 114079008
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119211776

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid (CID 61136424) is (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)Cc1c(C)noc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is ODKUQRZVDJGWHR-KAJCPDDVSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-7(2)12(13(17)18)14-11(16)6-10-8(3)15-19-9(10)4/h7,12H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t7-,12?/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61136424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).