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

C16H29N2O4S+ — CID 57278547

IUPAC(2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)N(C)CCCCC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C16H28N2O4S/c1-12-7-6-10-18(12,16(21)22)15(20)14(11-23)8-4-5-9-17(3)13(2)19/h12,14H,4-11H2,1-3H3,(H-,21,22,23)/p+1/t12-,14?,18?/m1/s1
InChIKeyMIJNQZKTDRWPPK-LVIIFESRSA-O
MW345.49 g/mol
LogP2.38
Rot. Bonds7

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

(2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57278547) has the molecular formula C16H29N2O4S+ and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57278547
Molecular FormulaC16H29N2O4S+
Molecular Weight345.49 g/mol
Exact Mass345.18
IUPAC Name(2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)N(C)CCCCC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C16H28N2O4S/c1-12-7-6-10-18(12,16(21)22)15(20)14(11-23)8-4-5-9-17(3)13(2)19/h12,14H,4-11H2,1-3H3,(H-,21,22,23)/p+1/t12-,14?,18?/m1/s1
InChIKeyMIJNQZKTDRWPPK-LVIIFESRSA-O
XLogP2.38
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57278547) is (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)N(C)CCCCC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MIJNQZKTDRWPPK-LVIIFESRSA-O. The full InChI is InChI=1S/C16H28N2O4S/c1-12-7-6-10-18(12,16(21)22)15(20)14(11-23)8-4-5-9-17(3)13(2)19/h12,14H,4-11H2,1-3H3,(H-,21,22,23)/p+1/t12-,14?,18?/m1/s1.
What are the key properties of (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 345.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57278547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).