2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid

C10H18N2O3S — CID 103064032

IUPAC2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NC1CCSC1)C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-3-10(2,8(13)14)12-9(15)11-7-4-5-16-6-7/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyJRDRMICLGOIBBC-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.04
Rot. Bonds4

About 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid

2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid (PubChem CID 103064032) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
PubChem CID103064032
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NC1CCSC1)C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-3-10(2,8(13)14)12-9(15)11-7-4-5-16-6-7/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyJRDRMICLGOIBBC-UHFFFAOYSA-N
XLogP1.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-Carbamyl-D-Methionine
CID 448878
(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
N-(Aminocarbonyl)methionine
CID 121697
(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
Gaburedin F
CID 146684680
Carbonyl bis(l-methionine)
CID 86734237
Carbamyl-felinine
CID 129709672
3,3,3-Trifluoro-2-methyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 79801412
3,3,3-Trifluoro-2-methyl-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80742787
(2S)-4-methylsulfanyl-2-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid (CID 103064032) is 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)NC1CCSC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is JRDRMICLGOIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-10(2,8(13)14)12-9(15)11-7-4-5-16-6-7/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103064032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).