2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid

C11H19NO3S — CID 110837236

IUPAC2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)C1CCSCC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c1-8(11(14)15)7-12(2)10(13)9-3-5-16-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyPNOTWAYCICFJBZ-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.31
Rot. Bonds4

About 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid

2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid (PubChem CID 110837236) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
PubChem CID110837236
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)C1CCSCC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c1-8(11(14)15)7-12(2)10(13)9-3-5-16-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyPNOTWAYCICFJBZ-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid
CID 120535285
2-methyl-3-[methyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 83192789
3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 122126147
3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid
CID 120524386
3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 81362050
2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
3-[(2,2-dimethylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 106703400
2-methyl-3-[methyl-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119228849
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462
(2R)-3-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 129345820
3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228476
3-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008085

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid (CID 110837236) is 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid is CC(CN(C)C(=O)C1CCSCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid?
The InChIKey is PNOTWAYCICFJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(11(14)15)7-12(2)10(13)9-3-5-16-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110837236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).