2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid

C9H16N2O3S — CID 82908166

IUPAC2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
SMILESCC(CNC(=O)C1CSCCN1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-6(9(13)14)4-11-8(12)7-5-15-3-2-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNSCUTGPJHHNWNK-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.47
Rot. Bonds4

About 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid

2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid (PubChem CID 82908166) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
PubChem CID82908166
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
SMILESCC(CNC(=O)C1CSCCN1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-6(9(13)14)4-11-8(12)7-5-15-3-2-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNSCUTGPJHHNWNK-UHFFFAOYSA-N
XLogP-0.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid
CID 107475624
N-(2-aminoethyl)thiomorpholine-3-carboxamide
CID 82908482
N-(2-pyrrolidin-1-ylpropyl)thiomorpholine-3-carboxamide
CID 82917775
N-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-3-carboxamide
CID 82909171
2-(thiomorpholine-3-carbonylamino)butanoic acid
CID 82908141
3-(azepane-2-carbonylamino)-2-methylpropanoic acid
CID 64569148
N-[2-(dimethylamino)-2-phenylethyl]thiomorpholine-3-carboxamide
CID 82908479
N-prop-2-ynylthiomorpholine-3-carboxamide
CID 82905662
N-[2-(dimethylcarbamoylamino)ethyl]thiomorpholine-3-carboxamide
CID 83111071
2-methyl-4-(1,3-thiazolidine-4-carbonylamino)butanoic acid
CID 80539990
5-methyl-4-[2-(thiomorpholine-3-carbonylamino)ethyl]hexanoic acid
CID 82916760
N-(3-methylbutan-2-yl)thiomorpholine-3-carboxamide
CID 82905472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid (CID 82908166) is 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid is CC(CNC(=O)C1CSCCN1)C(=O)O.
What is the InChIKey of 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid?
The InChIKey is NSCUTGPJHHNWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-6(9(13)14)4-11-8(12)7-5-15-3-2-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid?
2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 82908166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).