(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid

C26H32F2N2O5 — CID 122587431

IUPAC(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
SMILESCCCN(c1ccc([C@H](CC)CC(=O)O)cc1Nc1ccc2c(c1)OC(F)(F)O2)C1CCOCC1
InChIInChI=1S/C26H32F2N2O5/c1-3-11-30(20-9-12-33-13-10-20)22-7-5-18(17(4-2)15-25(31)32)14-21(22)29-19-6-8-23-24(16-19)35-26(27,28)34-23/h5-8,14,16-17,20,29H,3-4,9-13,15H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyVBOCLQYDXIORKQ-QGZVFWFLSA-N
MW490.55 g/mol
LogP6.12
Rot. Bonds10

About (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid

(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid (PubChem CID 122587431) has the molecular formula C26H32F2N2O5 and a molecular weight of 490.55 g/mol. Its IUPAC name is (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
PubChem CID122587431
Molecular FormulaC26H32F2N2O5
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Name(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
SMILESCCCN(c1ccc([C@H](CC)CC(=O)O)cc1Nc1ccc2c(c1)OC(F)(F)O2)C1CCOCC1
InChIInChI=1S/C26H32F2N2O5/c1-3-11-30(20-9-12-33-13-10-20)22-7-5-18(17(4-2)15-25(31)32)14-21(22)29-19-6-8-23-24(16-19)35-26(27,28)34-23/h5-8,14,16-17,20,29H,3-4,9-13,15H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyVBOCLQYDXIORKQ-QGZVFWFLSA-N
XLogP6.12
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid with MolForge

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Related Compounds

(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
(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
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
CID 122587422
(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-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid (CID 122587431) is (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid is CCCN(c1ccc([C@H](CC)CC(=O)O)cc1Nc1ccc2c(c1)OC(F)(F)O2)C1CCOCC1.
What is the InChIKey of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid?
The InChIKey is VBOCLQYDXIORKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32F2N2O5/c1-3-11-30(20-9-12-33-13-10-20)22-7-5-18(17(4-2)15-25(31)32)14-21(22)29-19-6-8-23-24(16-19)35-26(27,28)34-23/h5-8,14,16-17,20,29H,3-4,9-13,15H2,1-2H3,(H,31,32)/t17-/m1/s1.
What are the key properties of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid?
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid has a molecular weight of 490.55 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).