2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid

C13H27N3O6S — CID 19787675

IUPAC2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)O.CSCCC(N)C(=O)O.O=C(O)C1CCCN1
InChIInChI=1S/C5H11NO2S.C5H9NO2.C3H7NO2/c1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;1-2(4)3(5)6/h4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6)
InChIKeyKCRWRLQRPXVLHM-UHFFFAOYSA-N
MW353.44 g/mol
LogP-0.61
Rot. Bonds6

About 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid

2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid (PubChem CID 19787675) has the molecular formula C13H27N3O6S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid
PubChem CID19787675
Molecular FormulaC13H27N3O6S
Molecular Weight353.44 g/mol
Exact Mass353.16
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)O.CSCCC(N)C(=O)O.O=C(O)C1CCCN1
InChIInChI=1S/C5H11NO2S.C5H9NO2.C3H7NO2/c1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;1-2(4)3(5)6/h4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6)
InChIKeyKCRWRLQRPXVLHM-UHFFFAOYSA-N
XLogP-0.61
TPSA175.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

gamma-Glutamylmethionine
CID 7009567
gamma-glutamyl-S-methylcysteine
CID 13894650
Tidiacic arginine
CID 161685
Pro-Met
CID 7408173
L-Arginine, 4-thiazolidinecarboxylate (1:1)
CID 9883032
Met-Pro
CID 11893572
Methionylproline
CID 3472451
Prolylmethionine
CID 5233577
Lysine thiazolidine carboxylate
CID 71587189
(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 53487025
H-Val-Met-Pro-OH
CID 14889706
gamma-Glutamyl methylcysteine
CID 11043643

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid (CID 19787675) is 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid is CC(N)C(=O)O.CSCCC(N)C(=O)O.O=C(O)C1CCCN1.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid?
The InChIKey is KCRWRLQRPXVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.C5H9NO2.C3H7NO2/c1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;1-2(4)3(5)6/h4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6).
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid?
2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of -0.61, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).