2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid

C13H25N3O3S — CID 66444189

IUPAC2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCN(C)C(C)(C)CNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H25N3O3S/c1-13(2,15(3)4)9-14-12(19)16-5-6-20-8-10(16)7-11(17)18/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyVPNSXGJNACJKIS-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444189) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444189
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCN(C)C(C)(C)CNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H25N3O3S/c1-13(2,15(3)4)9-14-12(19)16-5-6-20-8-10(16)7-11(17)18/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyVPNSXGJNACJKIS-UHFFFAOYSA-N
XLogP0.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445143
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005
2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445327
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid
CID 66445351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66444189) is 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid is CN(C)C(C)(C)CNC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VPNSXGJNACJKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-13(2,15(3)4)9-14-12(19)16-5-6-20-8-10(16)7-11(17)18/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 303.43 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).