(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid

C12H19N3O6 — CID 106320831

IUPAC(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
SMILESCNC(=O)C1(C)CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)C1
InChIInChI=1S/C12H19N3O6/c1-12(10(20)13-2)3-4-15(6-12)11(21)14-7(9(18)19)5-8(16)17/h7H,3-6H2,1-2H3,(H,13,20)(H,14,21)(H,16,17)(H,18,19)/t7-,12?/m0/s1
InChIKeyMBXITXBICVSFSP-KAJCPDDVSA-N
MW301.30 g/mol
LogP-0.92
Rot. Bonds5

About (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid

(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid (PubChem CID 106320831) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
PubChem CID106320831
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
SMILESCNC(=O)C1(C)CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)C1
InChIInChI=1S/C12H19N3O6/c1-12(10(20)13-2)3-4-15(6-12)11(21)14-7(9(18)19)5-8(16)17/h7H,3-6H2,1-2H3,(H,13,20)(H,14,21)(H,16,17)(H,18,19)/t7-,12?/m0/s1
InChIKeyMBXITXBICVSFSP-KAJCPDDVSA-N
XLogP-0.92
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 106320575
3-N,3-dimethyl-1-N-propylpyrrolidine-1,3-dicarboxamide
CID 106103750
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
1-(3-chloro-2-methylpropanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317997
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
1-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 106320604
1-(2-hydroxy-2-methylpropanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318601
2-methyl-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318937
3,3-dimethyl-5-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 106317948
1-(2-aminopropanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318154
1-N,1-N,3-N,3-tetramethylpyrrolidine-1,3-dicarboxamide
CID 106132532
(2S)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]hexanoic acid
CID 107146319

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid (CID 106320831) is (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid is CNC(=O)C1(C)CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid?
The InChIKey is MBXITXBICVSFSP-KAJCPDDVSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(10(20)13-2)3-4-15(6-12)11(21)14-7(9(18)19)5-8(16)17/h7H,3-6H2,1-2H3,(H,13,20)(H,14,21)(H,16,17)(H,18,19)/t7-,12?/m0/s1.
What are the key properties of (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid?
(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid has a molecular weight of 301.30 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 106320831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).