2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid

C11H19NO3S — CID 83145675

IUPAC2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CC1CCSCC1
InChIInChI=1S/C11H19NO3S/c1-8(11(14)15)12(2)10(13)7-9-3-5-16-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyCRIJLSGIFXXCQC-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds4

About 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid

2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid (PubChem CID 83145675) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
PubChem CID83145675
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CC1CCSCC1
InChIInChI=1S/C11H19NO3S/c1-8(11(14)15)12(2)10(13)7-9-3-5-16-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyCRIJLSGIFXXCQC-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyclopentylacetyl)-methylamino]propanoic acid
CID 62625647
2-[(2-cyclohexylacetyl)-methylamino]propanoic acid
CID 62627808
2-[[2-(4,4-dimethylcyclohexyl)acetyl]-methylamino]propanoic acid
CID 120520376
3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid
CID 83146199
2-[methyl-[2-(1-methylpiperidin-3-yl)acetyl]amino]propanoic acid
CID 110837525
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide
CID 82707409
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide
CID 83136985
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
CID 146650283
N-(3-chloropropyl)-N-propan-2-yl-2-(thian-4-yl)acetamide
CID 83138254
N-methyl-N-piperidin-4-yl-2-(thian-4-yl)acetamide
CID 83137303
2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid
CID 83146101

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid (CID 83145675) is 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)CC1CCSCC1.
What is the InChIKey of 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
The InChIKey is CRIJLSGIFXXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(11(14)15)12(2)10(13)7-9-3-5-16-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 83145675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).