(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid

C16H26N2O6S — CID 22811895

IUPAC(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid
SMILESCCCCNC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C16H26N2O6S/c1-4-5-6-17-16(23)24-12-7-13(15(21)22)18(8-12)14(20)10(2)9-25-11(3)19/h10,12-13H,4-9H2,1-3H3,(H,17,23)(H,21,22)/t10?,12-,13+/m1/s1
InChIKeyKOFOQRFRFMLKTE-SOYIIFOFSA-N
MW374.46 g/mol
LogP1.48
Rot. Bonds8

About (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid (PubChem CID 22811895) has the molecular formula C16H26N2O6S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid
PubChem CID22811895
Molecular FormulaC16H26N2O6S
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid
SMILESCCCCNC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C16H26N2O6S/c1-4-5-6-17-16(23)24-12-7-13(15(21)22)18(8-12)14(20)10(2)9-25-11(3)19/h10,12-13H,4-9H2,1-3H3,(H,17,23)(H,21,22)/t10?,12-,13+/m1/s1
InChIKeyKOFOQRFRFMLKTE-SOYIIFOFSA-N
XLogP1.48
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid (CID 22811895) is (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid is CCCCNC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CSC(C)=O)C1.
What is the InChIKey of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid?
The InChIKey is KOFOQRFRFMLKTE-SOYIIFOFSA-N. The full InChI is InChI=1S/C16H26N2O6S/c1-4-5-6-17-16(23)24-12-7-13(15(21)22)18(8-12)14(20)10(2)9-25-11(3)19/h10,12-13H,4-9H2,1-3H3,(H,17,23)(H,21,22)/t10?,12-,13+/m1/s1.
What are the key properties of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(butylcarbamoyloxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22811895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).