(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid

C17H20N2O5S — CID 70941121

IUPAC(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-3-16(17(20)21)19(12-13-5-4-10-18-11-13)25(22,23)15-8-6-14(24-2)7-9-15/h4-11,16H,3,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyFAOKYLWYCBQYDT-MRXNPFEDSA-N
MW364.42 g/mol
LogP2.14
Rot. Bonds8

About (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid

(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid (PubChem CID 70941121) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid
PubChem CID70941121
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-3-16(17(20)21)19(12-13-5-4-10-18-11-13)25(22,23)15-8-6-14(24-2)7-9-15/h4-11,16H,3,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyFAOKYLWYCBQYDT-MRXNPFEDSA-N
XLogP2.14
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid (CID 70941121) is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid is CC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
The InChIKey is FAOKYLWYCBQYDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-16(17(20)21)19(12-13-5-4-10-18-11-13)25(22,23)15-8-6-14(24-2)7-9-15/h4-11,16H,3,12H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid has a molecular weight of 364.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 70941121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).