(2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid

C28H28N2O5S — CID 44574390

IUPAC(2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc2ccccc2nc1OCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-18(2)26(28(31)32)30-36(33,34)24-14-12-22(13-15-24)21-10-8-20(9-11-21)17-35-27-19(3)16-23-6-4-5-7-25(23)29-27/h4-16,18,26,30H,17H2,1-3H3,(H,31,32)/t26-/m1/s1
InChIKeyCIOOPYAGXLBCTE-AREMUKBSSA-N
MW504.61 g/mol
LogP5.18
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 44574390) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID44574390
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name(2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc2ccccc2nc1OCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-18(2)26(28(31)32)30-36(33,34)24-14-12-22(13-15-24)21-10-8-20(9-11-21)17-35-27-19(3)16-23-6-4-5-7-25(23)29-27/h4-16,18,26,30H,17H2,1-3H3,(H,31,32)/t26-/m1/s1
InChIKeyCIOOPYAGXLBCTE-AREMUKBSSA-N
XLogP5.18
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

cis-(1S,2R)-N-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 11854813
(R)-3-methyl-2-(4''-((4-(pyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11526630
(R)-3-methyl-2-(4''-((4-(6-methylpyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11635298
(4-{2-[7-(Quinolin-2-ylmethoxy)-naphthalene-2-sulfonylamino]-ethyl}-phenyl)-acetic acid
CID 44214127
2-(2-(1-(7-(Quinolin-2-ylmethoxy)naphthalene-2-sulfonamido)ethyl)phenyl)acetic acid
CID 44352103
4-{2-[7-(Quinolin-2-ylmethoxy)-naphthalene-2-sulfonylamino]-propyl}-benzoic acid
CID 44352462
(R)-3-methyl-2-(4''-((5-(trifluoromethyl)pyridin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574388
(R)-3-methyl-2-(4''-((quinolin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574389
(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390230
(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57402483
trans-(1S,2S)-N-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 87586520
(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44574391

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 44574390) is (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1cc2ccccc2nc1OCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is CIOOPYAGXLBCTE-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-18(2)26(28(31)32)30-36(33,34)24-14-12-22(13-15-24)21-10-8-20(9-11-21)17-35-27-19(3)16-23-6-4-5-7-25(23)29-27/h4-16,18,26,30H,17H2,1-3H3,(H,31,32)/t26-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 504.61 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[(3-methylquinolin-2-yl)oxymethyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 44574390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).