3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H21NO4S — CID 114163245

IUPAC3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCSCC(C)(O)CNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO4S/c1-11(2)7(8(11)10(15)16)9(14)13-5-12(3,17)6-18-4/h7-8,17H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyAMWWWMIHHULDOD-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.57
Rot. Bonds6

About 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114163245) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114163245
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCSCC(C)(O)CNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO4S/c1-11(2)7(8(11)10(15)16)9(14)13-5-12(3,17)6-18-4/h7-8,17H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyAMWWWMIHHULDOD-UHFFFAOYSA-N
XLogP0.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426723
cis-(1R,3S)-2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106426746
(1R,2S)-2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}cyclopropane-1-carboxylic acid
CID 11877926
(1R,2S)-2-({[2-(tert-butylsulfanyl)ethyl]amino}carbonyl)cyclopropanecarboxylic acid
CID 3424513
(1R,2R)-2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}cyclopropane-1-carboxylic acid
CID 40630557
3-((3-Carboxypropyl)carbamoyl)-2,2-dimethylcyclopropanecarboxylic acid
CID 53369533
2-(3-Methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63980805
2-(2-Methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63981666
2-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63983599
2,2-Dimethyl-3-(3-methylsulfonylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835613
3-[(1,1-Dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835806
2,2-Dimethyl-3-(2-methylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835830

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114163245) is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CSCC(C)(O)CNC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AMWWWMIHHULDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-11(2)7(8(11)10(15)16)9(14)13-5-12(3,17)6-18-4/h7-8,17H,5-6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114163245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).