4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid

C26H35NO6 — CID 91409510

IUPAC4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCC(C)N(CCC(c1ccccc1)c1ccccc1COC(=O)C(O)C(O)C(=O)O)C(C)C
InChIInChI=1S/C26H35NO6/c1-17(2)27(18(3)4)15-14-22(19-10-6-5-7-11-19)21-13-9-8-12-20(21)16-33-26(32)24(29)23(28)25(30)31/h5-13,17-18,22-24,28-29H,14-16H2,1-4H3,(H,30,31)
InChIKeyUNBJUIWMRKEZSF-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.18
Rot. Bonds12

About 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 91409510) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID91409510
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCC(C)N(CCC(c1ccccc1)c1ccccc1COC(=O)C(O)C(O)C(=O)O)C(C)C
InChIInChI=1S/C26H35NO6/c1-17(2)27(18(3)4)15-14-22(19-10-6-5-7-11-19)21-13-9-8-12-20(21)16-33-26(32)24(29)23(28)25(30)31/h5-13,17-18,22-24,28-29H,14-16H2,1-4H3,(H,30,31)
InChIKeyUNBJUIWMRKEZSF-UHFFFAOYSA-N
XLogP3.18
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 91409510) is 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid is CC(C)N(CCC(c1ccccc1)c1ccccc1COC(=O)C(O)C(O)C(=O)O)C(C)C.
What is the InChIKey of 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is UNBJUIWMRKEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-17(2)27(18(3)4)15-14-22(19-10-6-5-7-11-19)21-13-9-8-12-20(21)16-33-26(32)24(29)23(28)25(30)31/h5-13,17-18,22-24,28-29H,14-16H2,1-4H3,(H,30,31).
What are the key properties of 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 91409510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).