1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

C12H20N2O3S — CID 115451682

IUPAC1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC1CN(C(=O)NCC2(C(=O)O)CC2)CC(C)S1
InChIInChI=1S/C12H20N2O3S/c1-8-5-14(6-9(2)18-8)11(17)13-7-12(3-4-12)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUDBRCIDKJVXXLF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.39
Rot. Bonds3

About 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451682) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451682
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC1CN(C(=O)NCC2(C(=O)O)CC2)CC(C)S1
InChIInChI=1S/C12H20N2O3S/c1-8-5-14(6-9(2)18-8)11(17)13-7-12(3-4-12)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUDBRCIDKJVXXLF-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Thiomorpholine-4-carbonylamino)butanoic acid
CID 61200427
2-Methyl-3-(thiomorpholine-4-carbonylamino)propanoic acid
CID 62669936
3-[(3-Methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 64053289
4-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 64117311
3-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 64118300
3-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 64118891
3-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]-2-methylpropanoic acid
CID 64119887
3-Methyl-3-(thiomorpholine-4-carbonylamino)butanoic acid
CID 64701033
3-Methyl-3-[(3-methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 64701328
3-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 64701696
3-Methyl-2-[(thiomorpholine-4-carbonylamino)methyl]butanoic acid
CID 65218359
2-[(Thiomorpholine-4-carbonylamino)methyl]butanoic acid
CID 65219087

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115451682) is 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is CC1CN(C(=O)NCC2(C(=O)O)CC2)CC(C)S1.
What is the InChIKey of 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UDBRCIDKJVXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8-5-14(6-9(2)18-8)11(17)13-7-12(3-4-12)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).