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

C12H21NO3S — CID 80594671

IUPAC3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CCCCS1
InChIInChI=1S/C12H21NO3S/c1-9(2)13(7-6-11(14)15)12(16)10-5-3-4-8-17-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyOZIJCWLVXXQYBK-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.98
Rot. Bonds5

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

3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid (PubChem CID 80594671) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid
PubChem CID80594671
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CCCCS1
InChIInChI=1S/C12H21NO3S/c1-9(2)13(7-6-11(14)15)12(16)10-5-3-4-8-17-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyOZIJCWLVXXQYBK-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
CID 80593789
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide
CID 77021707
4-[methyl(thiane-2-carbonyl)amino]butanoic acid
CID 80594247
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
2-[2-methoxyethyl(thiane-2-carbonyl)amino]acetic acid
CID 80593689
3-[propan-2-yl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 66476263
N-(piperidin-3-ylmethyl)-N-propan-2-ylthiolane-2-carboxamide
CID 106629118
3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 60831231
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[methyl(thian-2-ylmethylsulfamoyl)amino]propanoic acid
CID 80600839
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
3-[(2-amino-2-cyclopropylpropanoyl)-propan-2-ylamino]propanoic acid
CID 61162059

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid (CID 80594671) is 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1CCCCS1.
What is the InChIKey of 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid?
The InChIKey is OZIJCWLVXXQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(2)13(7-6-11(14)15)12(16)10-5-3-4-8-17-10/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid?
3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.98, 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(thiane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 80594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).