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

C12H18N2O4S — CID 62674245

IUPAC3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1noc(C)c1CSCC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7(12(16)17)4-13-11(15)6-19-5-10-8(2)14-18-9(10)3/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKQCSZUSCRDHIRS-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.36
Rot. Bonds7

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

3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 62674245) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
PubChem CID62674245
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1noc(C)c1CSCC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7(12(16)17)4-13-11(15)6-19-5-10-8(2)14-18-9(10)3/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKQCSZUSCRDHIRS-UHFFFAOYSA-N
XLogP1.36
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(3-methyl-2-phenylbutyl)acetamide
CID 86981270
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
N-(2-cyclopropyl-2-hydroxyethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 55171020
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484487
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)acetamide
CID 43017658
N-[2-(dimethylamino)-2-phenylethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 84603506
N-[(2R)-2-(3,4-difluorophenyl)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 99812186
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)acetamide
CID 86985226
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid (CID 62674245) is 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid is Cc1noc(C)c1CSCC(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is KQCSZUSCRDHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(12(16)17)4-13-11(15)6-19-5-10-8(2)14-18-9(10)3/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62674245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).