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

C28H28N2O5S — CID 57390230

IUPAC(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C28H28N2O5S/c1-18(2)27(28(31)32)30-36(33,34)24-14-10-21(11-15-24)20-8-12-23(13-9-20)35-17-22-16-19(3)29-26-7-5-4-6-25(22)26/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/t27-/m1/s1
InChIKeyOYJHJMVVIQMCQV-HHHXNRCGSA-N
MW504.61 g/mol
LogP5.18
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57390230) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57390230
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C28H28N2O5S/c1-18(2)27(28(31)32)30-36(33,34)24-14-10-21(11-15-24)20-8-12-23(13-9-20)35-17-22-16-19(3)29-26-7-5-4-6-25(22)26/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/t27-/m1/s1
InChIKeyOYJHJMVVIQMCQV-HHHXNRCGSA-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-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 11663500
(1S,2R)-N-hydroxy-2-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]cyclopentanecarboxamide
CID 11854559
cis-(1S,2R)-N-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 11854813
cis-(1S,2R)-N-hydroxy-2-[methyl-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide
CID 11854817
(3R,4R)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]oxane-3-carboxamide
CID 11855326
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]oxolane-3-carboxamide
CID 11855328
tert-Butyl (3S,4R)-3-[(hydroxyamino)carbonyl]-4-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]piperidine-1-carboxylate
CID 11855330
(3S,4R)-1-Formyl-N-hydroxy-4-((4-((2-methylquinolin-4-yl)methoxy)phenyl)sulfonamido)piperidine-3-carboxamide
CID 11855331
(3R,4R)-N-hydroxy-3-methyl-4-(4-((2-methylquinolin-4-yl)methoxy)phenylsulfonamido)-tetrahydro-2H-pyran-3-carboxamide
CID 11856141
(1R,2R)-N,1-dihydroxy-2-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]cyclopentanecarboxamide
CID 11856418
(1R,2R)-1-fluoro-N-hydroxy-2-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]cyclopentanecarboxamide
CID 11856419
(1S,2R)-N-hydroxy-1-methyl-2-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]cyclopentanecarboxamide
CID 11856677

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 57390230) is (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c2ccccc2n1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is OYJHJMVVIQMCQV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-18(2)27(28(31)32)30-36(33,34)24-14-10-21(11-15-24)20-8-12-23(13-9-20)35-17-22-16-19(3)29-26-7-5-4-6-25(22)26/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/t27-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]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-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57390230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).