(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid

C16H27N2O6S+ — CID 57303754

IUPAC(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCNC(=O)O[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C16H26N2O6S/c1-5-6-17-15(21)24-13-7-11(3)18(8-13,16(22)23)14(20)10(2)9-25-12(4)19/h10-11,13H,5-9H2,1-4H3,(H-,17,21,22,23)/p+1/t10?,11-,13-,18-/m1/s1
InChIKeyPZELZJJYDCCWKE-ZMHDLKMESA-O
MW375.47 g/mol
LogP2.22
Rot. Bonds6

About (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57303754) has the molecular formula C16H27N2O6S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57303754
Molecular FormulaC16H27N2O6S+
Molecular Weight375.47 g/mol
Exact Mass375.16
IUPAC Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCNC(=O)O[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C16H26N2O6S/c1-5-6-17-15(21)24-13-7-11(3)18(8-13,16(22)23)14(20)10(2)9-25-12(4)19/h10-11,13H,5-9H2,1-4H3,(H-,17,21,22,23)/p+1/t10?,11-,13-,18-/m1/s1
InChIKeyPZELZJJYDCCWKE-ZMHDLKMESA-O
XLogP2.22
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (CID 57303754) is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is CCCNC(=O)O[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CSC(C)=O)C1.
What is the InChIKey of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is PZELZJJYDCCWKE-ZMHDLKMESA-O. The full InChI is InChI=1S/C16H26N2O6S/c1-5-6-17-15(21)24-13-7-11(3)18(8-13,16(22)23)14(20)10(2)9-25-12(4)19/h10-11,13H,5-9H2,1-4H3,(H-,17,21,22,23)/p+1/t10?,11-,13-,18-/m1/s1.
What are the key properties of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57303754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).