3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid

C12H20N2O3S — CID 112735091

IUPAC3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC(CC1CC1)C(=O)O)C1CCSC1
InChIInChI=1S/C12H20N2O3S/c1-14(9-4-5-18-7-9)12(17)13-10(11(15)16)6-8-2-3-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyMMASWODTJNHMDR-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.39
Rot. Bonds5

About 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid

3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid (PubChem CID 112735091) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
PubChem CID112735091
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC(CC1CC1)C(=O)O)C1CCSC1
InChIInChI=1S/C12H20N2O3S/c1-14(9-4-5-18-7-9)12(17)13-10(11(15)16)6-8-2-3-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyMMASWODTJNHMDR-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid (CID 112735091) is 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid is CN(C(=O)NC(CC1CC1)C(=O)O)C1CCSC1.
What is the InChIKey of 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
The InChIKey is MMASWODTJNHMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-14(9-4-5-18-7-9)12(17)13-10(11(15)16)6-8-2-3-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 112735091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).