2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid

C11H19NO2S — CID 65054606

IUPAC2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CCCSC1
InChIInChI=1S/C11H19NO2S/c13-11(14)7-12(6-9-3-4-9)10-2-1-5-15-8-10/h9-10H,1-8H2,(H,13,14)
InChIKeyGFWYUPQRBSKWIJ-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.68
Rot. Bonds5

About 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid

2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid (PubChem CID 65054606) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid
PubChem CID65054606
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CCCSC1
InChIInChI=1S/C11H19NO2S/c13-11(14)7-12(6-9-3-4-9)10-2-1-5-15-8-10/h9-10H,1-8H2,(H,13,14)
InChIKeyGFWYUPQRBSKWIJ-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid (CID 65054606) is 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CCCSC1.
What is the InChIKey of 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid?
The InChIKey is GFWYUPQRBSKWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c13-11(14)7-12(6-9-3-4-9)10-2-1-5-15-8-10/h9-10H,1-8H2,(H,13,14).
What are the key properties of 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid?
2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid has a molecular weight of 229.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(thian-3-yl)amino]acetic acid is sourced from PubChem (CID 65054606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).