(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H25N2O4S+ — CID 57052487

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CCCN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H24N2O4S/c1-10-5-4-8-16(10,14(19)20)13(18)12(6-3-7-15)9-21-11(2)17/h10,12H,3-9,15H2,1-2H3/p+1/t10-,12?,16?/m1/s1
InChIKeyBQCFCANGTCFSIN-WCVRRQIGSA-O
MW317.43 g/mol
LogP1.82
Rot. Bonds6

About (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57052487) has the molecular formula C14H25N2O4S+ and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57052487
Molecular FormulaC14H25N2O4S+
Molecular Weight317.43 g/mol
Exact Mass317.15
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CCCN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H24N2O4S/c1-10-5-4-8-16(10,14(19)20)13(18)12(6-3-7-15)9-21-11(2)17/h10,12H,3-9,15H2,1-2H3/p+1/t10-,12?,16?/m1/s1
InChIKeyBQCFCANGTCFSIN-WCVRRQIGSA-O
XLogP1.82
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57076685
2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 13632469
1-(2-acetylthiomethyl-5-aminopentanoyl)-L-proline
CID 14181479
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[4-amino-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57001837
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(2R)-1-[2-(acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046220
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57048152
(2R)-1-[5-amino-2-(sulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57073984

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57052487) is (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(CCCN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BQCFCANGTCFSIN-WCVRRQIGSA-O. The full InChI is InChI=1S/C14H24N2O4S/c1-10-5-4-8-16(10,14(19)20)13(18)12(6-3-7-15)9-21-11(2)17/h10,12H,3-9,15H2,1-2H3/p+1/t10-,12?,16?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57052487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).