(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid

C12H22N2O3S — CID 113353161

IUPAC(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
SMILESCN(C(=O)N[C@@H](C(=O)O)C(C)(C)C)C1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)9(10(15)16)13-11(17)14(4)8-5-6-18-7-8/h8-9H,5-7H2,1-4H3,(H,13,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyJJLMYZZWUIRJOT-GKAPJAKFSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds3

About (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid

(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid (PubChem CID 113353161) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
PubChem CID113353161
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
SMILESCN(C(=O)N[C@@H](C(=O)O)C(C)(C)C)C1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)9(10(15)16)13-11(17)14(4)8-5-6-18-7-8/h8-9H,5-7H2,1-4H3,(H,13,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyJJLMYZZWUIRJOT-GKAPJAKFSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid (CID 113353161) is (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid is CN(C(=O)N[C@@H](C(=O)O)C(C)(C)C)C1CCSC1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
The InChIKey is JJLMYZZWUIRJOT-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)9(10(15)16)13-11(17)14(4)8-5-6-18-7-8/h8-9H,5-7H2,1-4H3,(H,13,17)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 113353161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).