(2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C16H28N3O5S+ — CID 57012972

IUPAC(2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)N(C)CCCC[C@H](CSN=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C16H27N3O5S/c1-12-7-6-10-19(12,16(22)23)15(21)14(11-25-17-24)8-4-5-9-18(3)13(2)20/h12,14H,4-11H2,1-3H3/p+1/t12-,14-,19?/m1/s1
InChIKeyIVOHMPMCYIDWSJ-HNZAJYPGSA-O
MW374.48 g/mol
LogP2.87
Rot. Bonds9

About (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57012972) has the molecular formula C16H28N3O5S+ and a molecular weight of 374.48 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57012972
Molecular FormulaC16H28N3O5S+
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name(2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)N(C)CCCC[C@H](CSN=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C16H27N3O5S/c1-12-7-6-10-19(12,16(22)23)15(21)14(11-25-17-24)8-4-5-9-18(3)13(2)20/h12,14H,4-11H2,1-3H3/p+1/t12-,14-,19?/m1/s1
InChIKeyIVOHMPMCYIDWSJ-HNZAJYPGSA-O
XLogP2.87
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57012972) is (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)N(C)CCCC[C@H](CSN=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is IVOHMPMCYIDWSJ-HNZAJYPGSA-O. The full InChI is InChI=1S/C16H27N3O5S/c1-12-7-6-10-19(12,16(22)23)15(21)14(11-25-17-24)8-4-5-9-18(3)13(2)20/h12,14H,4-11H2,1-3H3/p+1/t12-,14-,19?/m1/s1.
What are the key properties of (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57012972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).