(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

C24H26N2O5S — CID 57395459

IUPAC(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC1=NC=CC(=C1)COC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)N[C@H](C(C)C)C(=O)O
InChIInChI=1S/C24H26N2O5S/c1-16(2)23(24(27)28)26-32(29,30)22-10-6-20(7-11-22)19-4-8-21(9-5-19)31-15-18-12-13-25-17(3)14-18/h4-14,16,23,26H,15H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyCPBYLQSCRDREEZ-HSZRJFAPSA-N
MW454.50 g/mol
LogP4.30
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57395459) has the molecular formula C24H26N2O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57395459
Molecular FormulaC24H26N2O5S
Molecular Weight454.50 g/mol
Exact Mass454.16
IUPAC Name(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC1=NC=CC(=C1)COC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)N[C@H](C(C)C)C(=O)O
InChIInChI=1S/C24H26N2O5S/c1-16(2)23(24(27)28)26-32(29,30)22-10-6-20(7-11-22)19-4-8-21(9-5-19)31-15-18-12-13-25-17(3)14-18/h4-14,16,23,26H,15H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyCPBYLQSCRDREEZ-HSZRJFAPSA-N
XLogP4.30
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity692

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 57395459) is (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is CC1=NC=CC(=C1)COC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)N[C@H](C(C)C)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is CPBYLQSCRDREEZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16(2)23(24(27)28)26-32(29,30)22-10-6-20(7-11-22)19-4-8-21(9-5-19)31-15-18-12-13-25-17(3)14-18/h4-14,16,23,26H,15H2,1-3H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 454.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57395459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).