2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H18N2O5S — CID 60839553

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1noc(C)c1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O5S/c1-8-11(9(2)19-13-8)5-14(6-12(15)16)10-3-4-20(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyUMGBNMNXTRGPKY-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.37
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60839553) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60839553
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1noc(C)c1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O5S/c1-8-11(9(2)19-13-8)5-14(6-12(15)16)10-3-4-20(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyUMGBNMNXTRGPKY-UHFFFAOYSA-N
XLogP0.37
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
CID 47119967
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 47293788
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47863962
3-cyclopentylsulfonyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide
CID 75461233
1-[(3,5-Dimethylisoxazol-4-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77093852
(2S)-2-amino-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfonimidoyl]butanoic acid
CID 174245890
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155839269
N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-N-methylpiperidine-4-carboxamide
CID 118794154
Ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-thiazolidine-2-carboxylate
CID 142739828
3-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-1,3-thiazolidine-2-carboxylic acid
CID 142739836
(4R)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28779427
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 32616822

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60839553) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is Cc1noc(C)c1CN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is UMGBNMNXTRGPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-11(9(2)19-13-8)5-14(6-12(15)16)10-3-4-20(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 302.35 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60839553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).