3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid

C11H21NO2S — CID 63916299

IUPAC3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCNC(CSC(C)(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C11H21NO2S/c1-10(2,3)15-7-11(12-4,9(13)14)8-5-6-8/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyAOCVZWUZTYHNOJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.97
Rot. Bonds5

About 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid

3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid (PubChem CID 63916299) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
PubChem CID63916299
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCNC(CSC(C)(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C11H21NO2S/c1-10(2,3)15-7-11(12-4,9(13)14)8-5-6-8/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyAOCVZWUZTYHNOJ-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 63919450
3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
CID 63917649
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917687
2-cyclopropyl-2-(methylamino)-3-[methyl-(1-methylpiperidin-4-yl)amino]propanoic acid
CID 63907041
2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid
CID 63918452
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
2-cyclopropyl-3-[cyclopropylmethyl(methyl)amino]-2-(methylamino)propanoic acid
CID 63910926
2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanamide
CID 66128112
2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
CID 63919673
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
2-cyclopropyl-2-(methylamino)-3-pentylsulfanylpropanamide
CID 107755622

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid (CID 63916299) is 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid is CNC(CSC(C)(C)C)(C(=O)O)C1CC1.
What is the InChIKey of 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
The InChIKey is AOCVZWUZTYHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(2,3)15-7-11(12-4,9(13)14)8-5-6-8/h8,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 63916299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).