4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid

C12H22N2O4S — CID 54940444

IUPAC4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-19-7-5-10(11(15)16)14-12(17)13-8-9-4-2-3-6-18-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOZBDDPNUFCKCDF-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.06
Rot. Bonds7

About 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 54940444) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID54940444
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-19-7-5-10(11(15)16)14-12(17)13-8-9-4-2-3-6-18-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOZBDDPNUFCKCDF-UHFFFAOYSA-N
XLogP1.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
3-hydroxy-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 55013928
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
CID 104895131
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid
CID 114135764

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid (CID 54940444) is 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid is CSCCC(NC(=O)NCC1CCCCO1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is OZBDDPNUFCKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-19-7-5-10(11(15)16)14-12(17)13-8-9-4-2-3-6-18-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 290.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).