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

C15H25N3O6S — CID 145456931

IUPAC(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C15H25N3O6S/c1-25-8-6-9(16)13(21)17-10(4-5-12(19)20)14(22)18-7-2-3-11(18)15(23)24/h9-11H,2-8,16H2,1H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,11+/m0/s1
InChIKeyOGAZPKJHHZPYFK-GARJFASQSA-N
MW375.45 g/mol
LogP-0.51
Rot. Bonds10

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

(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145456931) has the molecular formula C15H25N3O6S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145456931
Molecular FormulaC15H25N3O6S
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C15H25N3O6S/c1-25-8-6-9(16)13(21)17-10(4-5-12(19)20)14(22)18-7-2-3-11(18)15(23)24/h9-11H,2-8,16H2,1H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,11+/m0/s1
InChIKeyOGAZPKJHHZPYFK-GARJFASQSA-N
XLogP-0.51
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18311493
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145457004
1-[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18311673
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145456866
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18311913
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22697669
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
1-[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19997655
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19996836
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18486985

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 145456931) is (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OGAZPKJHHZPYFK-GARJFASQSA-N. The full InChI is InChI=1S/C15H25N3O6S/c1-25-8-6-9(16)13(21)17-10(4-5-12(19)20)14(22)18-7-2-3-11(18)15(23)24/h9-11H,2-8,16H2,1H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,11+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of -0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145456931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).