3-[propan-2-yl(thian-3-yl)amino]propanoic acid

C11H21NO2S — CID 65056664

IUPAC3-[propan-2-yl(thian-3-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCCSC1
InChIInChI=1S/C11H21NO2S/c1-9(2)12(6-5-11(13)14)10-4-3-7-15-8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyDZSIPMOVFCTNIN-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds5

About 3-[propan-2-yl(thian-3-yl)amino]propanoic acid

3-[propan-2-yl(thian-3-yl)amino]propanoic acid (PubChem CID 65056664) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[propan-2-yl(thian-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(thian-3-yl)amino]propanoic acid
PubChem CID65056664
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[propan-2-yl(thian-3-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCCSC1
InChIInChI=1S/C11H21NO2S/c1-9(2)12(6-5-11(13)14)10-4-3-7-15-8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyDZSIPMOVFCTNIN-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(thian-3-yl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(thian-3-yl)amino]propanoic acid (CID 65056664) is 3-[propan-2-yl(thian-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(thian-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(thian-3-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C1CCCSC1.
What is the InChIKey of 3-[propan-2-yl(thian-3-yl)amino]propanoic acid?
The InChIKey is DZSIPMOVFCTNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(2)12(6-5-11(13)14)10-4-3-7-15-8-10/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[propan-2-yl(thian-3-yl)amino]propanoic acid?
3-[propan-2-yl(thian-3-yl)amino]propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(thian-3-yl)amino]propanoic acid is sourced from PubChem (CID 65056664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).