(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid

C14H13Cl3N4O5S2 — CID 11179284

IUPAC(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid
SMILESCOc1nc(SC[C@H](N)C(=O)O)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H13Cl3N4O5S2/c1-26-12-11(19-10(17)13(20-12)27-5-7(18)14(22)23)21-28(24,25)8-4-2-3-6(15)9(8)16/h2-4,7H,5,18H2,1H3,(H,19,21)(H,22,23)/t7-/m0/s1
InChIKeyHIXFMCFAVJVNGH-ZETCQYMHSA-N
MW487.77 g/mol
LogP2.75
Rot. Bonds8

About (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid (PubChem CID 11179284) has the molecular formula C14H13Cl3N4O5S2 and a molecular weight of 487.77 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid
PubChem CID11179284
Molecular FormulaC14H13Cl3N4O5S2
Molecular Weight487.77 g/mol
Exact Mass485.94
IUPAC Name(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid
SMILESCOc1nc(SC[C@H](N)C(=O)O)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H13Cl3N4O5S2/c1-26-12-11(19-10(17)13(20-12)27-5-7(18)14(22)23)21-28(24,25)8-4-2-3-6(15)9(8)16/h2-4,7H,5,18H2,1H3,(H,19,21)(H,22,23)/t7-/m0/s1
InChIKeyHIXFMCFAVJVNGH-ZETCQYMHSA-N
XLogP2.75
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.77
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid (CID 11179284) is (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid is COc1nc(SC[C@H](N)C(=O)O)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid?
The InChIKey is HIXFMCFAVJVNGH-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13Cl3N4O5S2/c1-26-12-11(19-10(17)13(20-12)27-5-7(18)14(22)23)21-28(24,25)8-4-2-3-6(15)9(8)16/h2-4,7H,5,18H2,1H3,(H,19,21)(H,22,23)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid has a molecular weight of 487.77 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 11179284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).