4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid

C15H14ClNO10S — CID 98392428

IUPAC4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid
SMILESCOC(=O)C(=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C15H14ClNO10S/c1-6-4-9(28(23,24)25)8(5-7(6)16)17-13(20)11(18)10(14(21)26-2)12(19)15(22)27-3/h4-5,10H,1-3H3,(H,17,20)(H,23,24,25)/t10-/m1/s1
InChIKeyMISRINPOFPSLSB-SNVBAGLBSA-N
MW435.79 g/mol
LogP-0.07
Rot. Bonds7

About 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid

4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid (PubChem CID 98392428) has the molecular formula C15H14ClNO10S and a molecular weight of 435.79 g/mol. Its IUPAC name is 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid
PubChem CID98392428
Molecular FormulaC15H14ClNO10S
Molecular Weight435.79 g/mol
Exact Mass435.00
IUPAC Name4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid
SMILESCOC(=O)C(=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C15H14ClNO10S/c1-6-4-9(28(23,24)25)8(5-7(6)16)17-13(20)11(18)10(14(21)26-2)12(19)15(22)27-3/h4-5,10H,1-3H3,(H,17,20)(H,23,24,25)/t10-/m1/s1
InChIKeyMISRINPOFPSLSB-SNVBAGLBSA-N
XLogP-0.07
TPSA170.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid (CID 98392428) is 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid is COC(=O)C(=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)O.
What is the InChIKey of 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
The InChIKey is MISRINPOFPSLSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14ClNO10S/c1-6-4-9(28(23,24)25)8(5-7(6)16)17-13(20)11(18)10(14(21)26-2)12(19)15(22)27-3/h4-5,10H,1-3H3,(H,17,20)(H,23,24,25)/t10-/m1/s1.
What are the key properties of 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid has a molecular weight of 435.79 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3R)-5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl]amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 98392428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).