(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid

C15H23NO8S2 — CID 134483128

IUPAC(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
SMILESCC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C15H23NO8S2/c1-8(2)12(20)23-7-24-14(22)26-15(4,5)13(21)16-10(11(18)19)6-25-9(3)17/h8,10H,6-7H2,1-5H3,(H,16,21)(H,18,19)/t10-/m0/s1
InChIKeyBYJZQCVTYKKVOJ-JTQLQIEISA-N
MW409.48 g/mol
LogP1.64
Rot. Bonds9

About (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid

(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid (PubChem CID 134483128) has the molecular formula C15H23NO8S2 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
PubChem CID134483128
Molecular FormulaC15H23NO8S2
Molecular Weight409.48 g/mol
Exact Mass409.09
IUPAC Name(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
SMILESCC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C15H23NO8S2/c1-8(2)12(20)23-7-24-14(22)26-15(4,5)13(21)16-10(11(18)19)6-25-9(3)17/h8,10H,6-7H2,1-5H3,(H,16,21)(H,18,19)/t10-/m0/s1
InChIKeyBYJZQCVTYKKVOJ-JTQLQIEISA-N
XLogP1.64
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid (CID 134483128) is (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid is CC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid?
The InChIKey is BYJZQCVTYKKVOJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23NO8S2/c1-8(2)12(20)23-7-24-14(22)26-15(4,5)13(21)16-10(11(18)19)6-25-9(3)17/h8,10H,6-7H2,1-5H3,(H,16,21)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid?
(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid has a molecular weight of 409.48 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 134483128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).