2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid

C13H22N2O4S — CID 122558853

IUPAC2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)C1CSC(C)(C)C(=O)N1
InChIInChI=1S/C13H22N2O4S/c1-8(2)5-15(6-10(16)17)11(18)9-7-20-13(3,4)12(19)14-9/h8-9H,5-7H2,1-4H3,(H,14,19)(H,16,17)
InChIKeyAHHVMAQNWFJCJV-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.57
Rot. Bonds5

About 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid

2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 122558853) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
PubChem CID122558853
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)C1CSC(C)(C)C(=O)N1
InChIInChI=1S/C13H22N2O4S/c1-8(2)5-15(6-10(16)17)11(18)9-7-20-13(3,4)12(19)14-9/h8-9H,5-7H2,1-4H3,(H,14,19)(H,16,17)
InChIKeyAHHVMAQNWFJCJV-UHFFFAOYSA-N
XLogP0.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]acetic acid
CID 63072039
2-[2-methylpropyl-[(2R)-pyrrolidine-2-carbonyl]amino]acetic acid
CID 103869277
2-[2-methylpropyl-(5-oxopiperazine-2-carbonyl)amino]acetic acid
CID 107436420
(3R)-N,6,6-trimethyl-5-oxo-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiomorpholine-3-carboxamide
CID 97192959
2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
CID 103869274
2-[(2-methylcyclopentanecarbonyl)-(2-methylpropyl)amino]acetic acid
CID 107175437
(3S)-N-[1-(hydroxymethyl)cyclohexyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125446392
2-[methyl-(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetic acid
CID 43211125
2-[butan-2-yl-(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetic acid
CID 60828880
2-[2-methylpropyl-(1-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 63072028
2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 63708820
2-[cyclopentyl(2-methylpropyl)amino]acetic acid
CID 60835237

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid (CID 122558853) is 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)C1CSC(C)(C)C(=O)N1.
What is the InChIKey of 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is AHHVMAQNWFJCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-8(2)5-15(6-10(16)17)11(18)9-7-20-13(3,4)12(19)14-9/h8-9H,5-7H2,1-4H3,(H,14,19)(H,16,17).
What are the key properties of 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid?
2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 122558853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).