2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H21NO4S — CID 114105119

IUPAC2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1OCCC1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-3-10-8(4-6-17-10)11(14)13-9(12(15)16)5-7-18-2/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWRCFKEUILPXEPM-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.12
Rot. Bonds7

About 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 114105119) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID114105119
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1OCCC1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-3-10-8(4-6-17-10)11(14)13-9(12(15)16)5-7-18-2/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWRCFKEUILPXEPM-UHFFFAOYSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909206
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909244
2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63715316
2-[(2-methyloxolane-3-carbonyl)amino]hexanoic acid
CID 79750914
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104979110
2-ethyl-N-hex-1-yn-3-yloxolane-3-carboxamide
CID 106228527
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 114105119) is 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCC1OCCC1C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WRCFKEUILPXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-3-10-8(4-6-17-10)11(14)13-9(12(15)16)5-7-18-2/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114105119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).