3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid

C11H21NO2S — CID 63115875

IUPAC3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CSC1CCCC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-8(2)12-10(11(13)14)7-15-9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyYCJJAIOAWXAWIR-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.11
Rot. Bonds6

About 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid

3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 63115875) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
PubChem CID63115875
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CSC1CCCC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-8(2)12-10(11(13)14)7-15-9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyYCJJAIOAWXAWIR-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid (CID 63115875) is 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid is CC(C)NC(CSC1CCCC1)C(=O)O.
What is the InChIKey of 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is YCJJAIOAWXAWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)12-10(11(13)14)7-15-9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid?
3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 63115875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).