3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

C11H18N2O4S2 — CID 167875514

IUPAC3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCCC1=NOC(C(=O)NCCSSCCC(=O)O)C1
InChIInChI=1S/C11H18N2O4S2/c1-2-8-7-9(17-13-8)11(16)12-4-6-19-18-5-3-10(14)15/h9H,2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyBBIULRJKDZIARX-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.51
Rot. Bonds9

About 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 167875514) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID167875514
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCCC1=NOC(C(=O)NCCSSCCC(=O)O)C1
InChIInChI=1S/C11H18N2O4S2/c1-2-8-7-9(17-13-8)11(16)12-4-6-19-18-5-3-10(14)15/h9H,2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyBBIULRJKDZIARX-UHFFFAOYSA-N
XLogP1.51
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91787691
(5S)-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124750059
(5S)-3-ethyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 125168066
5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426838
5-[2-[ethyl(methyl)amino]ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427121
5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427532
3-(4-methylphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 83288373
5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427166
(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42438989
3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166424964
3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45189006
N-butyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095813

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 167875514) is 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is CCC1=NOC(C(=O)NCCSSCCC(=O)O)C1.
What is the InChIKey of 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is BBIULRJKDZIARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-2-8-7-9(17-13-8)11(16)12-4-6-19-18-5-3-10(14)15/h9H,2-7H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167875514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).