2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid

C12H20N2O5S — CID 63141598

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)CCNC1
InChIInChI=1S/C12H20N2O5S/c1-12(3-4-13-8-12)11(17)14(6-10(15)16)9-2-5-20(18,19)7-9/h9,13H,2-8H2,1H3,(H,15,16)
InChIKeyKFUYTBNBKALMGJ-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.91
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid (PubChem CID 63141598) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
PubChem CID63141598
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)CCNC1
InChIInChI=1S/C12H20N2O5S/c1-12(3-4-13-8-12)11(17)14(6-10(15)16)9-2-5-20(18,19)7-9/h9,13H,2-8H2,1H3,(H,15,16)
InChIKeyKFUYTBNBKALMGJ-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid
CID 142649561
2-[(1-Methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 43358795
2-[(1-Ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 43358801
2-[(1,1-Dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467580
2-[[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 43467731
2-[(1-Methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 54938693
2-[(1,1-Dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid
CID 55059867
2-[(1,1-Dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid
CID 55121292
4-Methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 55149695
2-[(4-Methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 55230352
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-methylpyrrolidine-3-carboxamide
CID 55230925
3-(3-Methylpyrrolidine-3-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55234939

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid (CID 63141598) is 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid is CC1(C(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)CCNC1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid?
The InChIKey is KFUYTBNBKALMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(3-4-13-8-12)11(17)14(6-10(15)16)9-2-5-20(18,19)7-9/h9,13H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid has a molecular weight of 304.37 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 63141598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).