3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid

C12H21NO2S — CID 79952185

IUPAC3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid
SMILESCC1SCCCC1N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H21NO2S/c1-9-11(3-2-8-16-9)13(10-4-5-10)7-6-12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyDGVRMJHYNRWHCT-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.21
Rot. Bonds5

About 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid

3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid (PubChem CID 79952185) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid
PubChem CID79952185
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid
SMILESCC1SCCCC1N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H21NO2S/c1-9-11(3-2-8-16-9)13(10-4-5-10)7-6-12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyDGVRMJHYNRWHCT-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
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3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
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3-[(2-amino-2-oxoethyl)-(2-methylcyclohexyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid (CID 79952185) is 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid is CC1SCCCC1N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid?
The InChIKey is DGVRMJHYNRWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9-11(3-2-8-16-9)13(10-4-5-10)7-6-12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid?
3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid has a molecular weight of 243.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid is sourced from PubChem (CID 79952185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).