4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate

C34H42O8 — CID 54455531

IUPAC4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate
SMILESCCOC(=O)CO[C@@H](C(=O)OCc1ccccc1)[C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H42O8/c1-5-38-29(35)24-40-30(32(36)41-23-26-15-8-6-9-16-26)31(33(37)42-34(2,3)4)39-21-13-7-10-14-25-19-20-27-17-11-12-18-28(27)22-25/h6,8-9,11-12,15-20,22,30-31H,5,7,10,13-14,21,23-24H2,1-4H3/t30-,31-/m1/s1
InChIKeyWXXYVNHPKFPZPD-FIRIVFDPSA-N
MW578.70 g/mol
LogP5.97
Rot. Bonds16

About 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate

4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate (PubChem CID 54455531) has the molecular formula C34H42O8 and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate
PubChem CID54455531
Molecular FormulaC34H42O8
Molecular Weight578.70 g/mol
Exact Mass578.29
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate
SMILESCCOC(=O)CO[C@@H](C(=O)OCc1ccccc1)[C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H42O8/c1-5-38-29(35)24-40-30(32(36)41-23-26-15-8-6-9-16-26)31(33(37)42-34(2,3)4)39-21-13-7-10-14-25-19-20-27-17-11-12-18-28(27)22-25/h6,8-9,11-12,15-20,22,30-31H,5,7,10,13-14,21,23-24H2,1-4H3/t30-,31-/m1/s1
InChIKeyWXXYVNHPKFPZPD-FIRIVFDPSA-N
XLogP5.97
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581995
3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67582416
(2R,3R)-4-[5-[4-(methoxymethoxy)-3,5-dimethylphenyl]pentylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67580551
tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate
CID 139892945
(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid
CID 57233375
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582396
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate (CID 54455531) is 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate is CCOC(=O)CO[C@@H](C(=O)OCc1ccccc1)[C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate?
The InChIKey is WXXYVNHPKFPZPD-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H42O8/c1-5-38-29(35)24-40-30(32(36)41-23-26-15-8-6-9-16-26)31(33(37)42-34(2,3)4)39-21-13-7-10-14-25-19-20-27-17-11-12-18-28(27)22-25/h6,8-9,11-12,15-20,22,30-31H,5,7,10,13-14,21,23-24H2,1-4H3/t30-,31-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate?
4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate has a molecular weight of 578.70 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate is sourced from PubChem (CID 54455531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).