(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid

C26H36N2O5S — CID 122586750

IUPAC(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(S(=O)(=O)CC)cc2)c1
InChIInChI=1S/C26H36N2O5S/c1-4-19(18-26(29)30)20-7-12-25(28(5-2)22-13-15-33-16-14-22)24(17-20)27-21-8-10-23(11-9-21)34(31,32)6-3/h7-12,17,19,22,27H,4-6,13-16,18H2,1-3H3,(H,29,30)/t19-/m1/s1
InChIKeyLLXFSGBUJPHXIM-LJQANCHMSA-N
MW488.65 g/mol
LogP5.20
Rot. Bonds11

About (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid

(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid (PubChem CID 122586750) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
PubChem CID122586750
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(S(=O)(=O)CC)cc2)c1
InChIInChI=1S/C26H36N2O5S/c1-4-19(18-26(29)30)20-7-12-25(28(5-2)22-13-15-33-16-14-22)24(17-20)27-21-8-10-23(11-9-21)34(31,32)6-3/h7-12,17,19,22,27H,4-6,13-16,18H2,1-3H3,(H,29,30)/t19-/m1/s1
InChIKeyLLXFSGBUJPHXIM-LJQANCHMSA-N
XLogP5.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid (CID 122586750) is (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(S(=O)(=O)CC)cc2)c1.
What is the InChIKey of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid?
The InChIKey is LLXFSGBUJPHXIM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-4-19(18-26(29)30)20-7-12-25(28(5-2)22-13-15-33-16-14-22)24(17-20)27-21-8-10-23(11-9-21)34(31,32)6-3/h7-12,17,19,22,27H,4-6,13-16,18H2,1-3H3,(H,29,30)/t19-/m1/s1.
What are the key properties of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid?
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid has a molecular weight of 488.65 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid is sourced from PubChem (CID 122586750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).