(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid

C18H19ClN6O7S2 — CID 10506407

IUPAC(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid
SMILESCCOc1nc(SC[C@H](N)C(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C18H19ClN6O7S2/c1-3-32-18-22-13(33-8-11(20)15(26)27)7-12-21-17(23-25(12)18)34(29,30)24-14-9(16(28)31-2)5-4-6-10(14)19/h4-7,11,24H,3,8,20H2,1-2H3,(H,26,27)/t11-/m0/s1
InChIKeyIJFDMOJUUGXZOP-NSHDSACASA-N
MW530.97 g/mol
LogP1.27
Rot. Bonds10

About (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid (PubChem CID 10506407) has the molecular formula C18H19ClN6O7S2 and a molecular weight of 530.97 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid
PubChem CID10506407
Molecular FormulaC18H19ClN6O7S2
Molecular Weight530.97 g/mol
Exact Mass530.04
IUPAC Name(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid
SMILESCCOc1nc(SC[C@H](N)C(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C18H19ClN6O7S2/c1-3-32-18-22-13(33-8-11(20)15(26)27)7-12-21-17(23-25(12)18)34(29,30)24-14-9(16(28)31-2)5-4-6-10(14)19/h4-7,11,24H,3,8,20H2,1-2H3,(H,26,27)/t11-/m0/s1
InChIKeyIJFDMOJUUGXZOP-NSHDSACASA-N
XLogP1.27
TPSA188.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid (CID 10506407) is (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid is CCOc1nc(SC[C@H](N)C(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12.
What is the InChIKey of (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid?
The InChIKey is IJFDMOJUUGXZOP-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN6O7S2/c1-3-32-18-22-13(33-8-11(20)15(26)27)7-12-21-17(23-25(12)18)34(29,30)24-14-9(16(28)31-2)5-4-6-10(14)19/h4-7,11,24H,3,8,20H2,1-2H3,(H,26,27)/t11-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid?
(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid has a molecular weight of 530.97 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 10506407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).