(2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H24N3O4S+ — CID 57132313

IUPAC(2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC[C@H](CSN=O)C(CN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H23N3O4S/c1-3-10(8-21-15-20)11(7-14)12(17)16(13(18)19)6-4-5-9(16)2/h9-11H,3-8,14H2,1-2H3/p+1/t9-,10-,11?,16?/m1/s1
InChIKeyBEYSKAPKQOKXPQ-TZEZKJBUSA-O
MW318.42 g/mol
LogP2.21
Rot. Bonds7

About (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57132313) has the molecular formula C13H24N3O4S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57132313
Molecular FormulaC13H24N3O4S+
Molecular Weight318.42 g/mol
Exact Mass318.15
IUPAC Name(2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC[C@H](CSN=O)C(CN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H23N3O4S/c1-3-10(8-21-15-20)11(7-14)12(17)16(13(18)19)6-4-5-9(16)2/h9-11H,3-8,14H2,1-2H3/p+1/t9-,10-,11?,16?/m1/s1
InChIKeyBEYSKAPKQOKXPQ-TZEZKJBUSA-O
XLogP2.21
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.21
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-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57132313) is (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC[C@H](CSN=O)C(CN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BEYSKAPKQOKXPQ-TZEZKJBUSA-O. The full InChI is InChI=1S/C13H23N3O4S/c1-3-10(8-21-15-20)11(7-14)12(17)16(13(18)19)6-4-5-9(16)2/h9-11H,3-8,14H2,1-2H3/p+1/t9-,10-,11?,16?/m1/s1.
What are the key properties of (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-2-(aminomethyl)-3-(nitrososulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57132313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).