(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C11H20N3O4S+ — CID 57038368

IUPAC(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCN)CSN=O
InChIInChI=1S/C11H19N3O4S/c1-8-3-2-6-14(8,11(16)17)10(15)9(4-5-12)7-19-13-18/h8-9H,2-7,12H2,1H3/p+1/t8-,9-,14?/m1/s1
InChIKeyNQOQDJNQNGWSON-JOLOURCFSA-O
MW290.37 g/mol
LogP1.57
Rot. Bonds6

About (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57038368) has the molecular formula C11H20N3O4S+ and a molecular weight of 290.37 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57038368
Molecular FormulaC11H20N3O4S+
Molecular Weight290.37 g/mol
Exact Mass290.12
IUPAC Name(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCN)CSN=O
InChIInChI=1S/C11H19N3O4S/c1-8-3-2-6-14(8,11(16)17)10(15)9(4-5-12)7-19-13-18/h8-9H,2-7,12H2,1H3/p+1/t8-,9-,14?/m1/s1
InChIKeyNQOQDJNQNGWSON-JOLOURCFSA-O
XLogP1.57
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57038368) is (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCN)CSN=O.
What is the InChIKey of (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is NQOQDJNQNGWSON-JOLOURCFSA-O. The full InChI is InChI=1S/C11H19N3O4S/c1-8-3-2-6-14(8,11(16)17)10(15)9(4-5-12)7-19-13-18/h8-9H,2-7,12H2,1H3/p+1/t8-,9-,14?/m1/s1.
What are the key properties of (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57038368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).