2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C11H20N2O4S — CID 82728872

IUPAC2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC1CCOC1C)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-7-8(3-5-17-7)12-11(16)13-9(10(14)15)4-6-18-2/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyBWYWNZDZEJNYRJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.67
Rot. Bonds6

About 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 82728872) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID82728872
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC1CCOC1C)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-7-8(3-5-17-7)12-11(16)13-9(10(14)15)4-6-18-2/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyBWYWNZDZEJNYRJ-UHFFFAOYSA-N
XLogP0.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-2-[(2-methyloxolan-3-yl)carbamoylamino]-5-oxopentanoic acid
CID 114006113
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229
2-[(2-methyloxolan-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 82728421
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910598
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 54940444
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114105119
2-methyl-4-[(2-methyloxolan-3-yl)carbamoylamino]butanoic acid
CID 82728122
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 82728872) is 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NC1CCOC1C)C(=O)O.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is BWYWNZDZEJNYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-7-8(3-5-17-7)12-11(16)13-9(10(14)15)4-6-18-2/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 82728872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).