(2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

C12H21N3O4S — CID 145455670

IUPAC(2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-8(14-10(16)7-13)11(17)15-5-2-3-9(15)12(18)19/h8-9H,2-7,13H2,1H3,(H,14,16)(H,18,19)/t8-,9+/m0/s1
InChIKeyLXTRSHQLGYINON-DTWKUNHWSA-N
MW303.38 g/mol
LogP-0.74
Rot. Bonds7

About (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145455670) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145455670
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-8(14-10(16)7-13)11(17)15-5-2-3-9(15)12(18)19/h8-9H,2-7,13H2,1H3,(H,14,16)(H,18,19)/t8-,9+/m0/s1
InChIKeyLXTRSHQLGYINON-DTWKUNHWSA-N
XLogP-0.74
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

Pidotimod
CID 65944
L-gamma-Glutamyl-S-hexyl-L-cysteinylglycine
CID 97536
S-Methylglutathione
CID 115260
L-Alanyl-L-proline
CID 83525
(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
CID 171390563
gamma-Glutamylmethionine
CID 7009567
L-gamma-glutamyl-S-formyl-L-cysteinylglycine
CID 189122
Ljp 1082
CID 1082
S-Hydroxymethyl Glutathione
CID 447123
gamma-glutamyl-S-methylcysteine
CID 13894650
gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine
CID 20140672
2-Amino-5-((1-((carboxymethyl)amino)-3-(hexylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid
CID 5141

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (CID 145455670) is (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](NC(=O)CN)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LXTRSHQLGYINON-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20-6-4-8(14-10(16)7-13)11(17)15-5-2-3-9(15)12(18)19/h8-9H,2-7,13H2,1H3,(H,14,16)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145455670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).