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

C26H35NO6 — CID 24805247

IUPAC(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCc1ccc(OC(=O)[C@H](O)C(O)C(=O)O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIInChI=1S/C26H35NO6/c1-16(2)27(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)33-26(32)24(29)23(28)25(30)31/h6-12,15-17,20,23-24,28-29H,13-14H2,1-5H3,(H,30,31)/t20?,23?,24-/m1/s1
InChIKeyDMBUUCXLORAHIV-VZYOYLOZSA-N
MW457.57 g/mol
LogP3.35
Rot. Bonds11

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

(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 24805247) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID24805247
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCc1ccc(OC(=O)[C@H](O)C(O)C(=O)O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIInChI=1S/C26H35NO6/c1-16(2)27(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)33-26(32)24(29)23(28)25(30)31/h6-12,15-17,20,23-24,28-29H,13-14H2,1-5H3,(H,30,31)/t20?,23?,24-/m1/s1
InChIKeyDMBUUCXLORAHIV-VZYOYLOZSA-N
XLogP3.35
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
CID 123154670
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 45357480
(3R)-3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
CID 67440218
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
(3R)-3-(2,5-dimethylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 70989552
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
CID 69331796

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 24805247) is (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid is Cc1ccc(OC(=O)[C@H](O)C(O)C(=O)O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1.
What is the InChIKey of (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is DMBUUCXLORAHIV-VZYOYLOZSA-N. The full InChI is InChI=1S/C26H35NO6/c1-16(2)27(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)33-26(32)24(29)23(28)25(30)31/h6-12,15-17,20,23-24,28-29H,13-14H2,1-5H3,(H,30,31)/t20?,23?,24-/m1/s1.
What are the key properties of (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid?
(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 24805247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).