methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate

C23H25NO10 — CID 100994506

IUPACmethyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)o1
InChIInChI=1S/C23H25NO10/c1-13(25)31-12-19(32-14(2)26)21(33-15(3)27)20(17-10-11-18(34-17)23(29)30-4)24-22(28)16-8-6-5-7-9-16/h5-11,19-21H,12H2,1-4H3,(H,24,28)/t19-,20-,21-/m1/s1
InChIKeySGEKKROINQXJAA-NJDAHSKKSA-N
MW475.45 g/mol
LogP1.96
Rot. Bonds10

About methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate

methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate (PubChem CID 100994506) has the molecular formula C23H25NO10 and a molecular weight of 475.45 g/mol. Its IUPAC name is methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate
PubChem CID100994506
Molecular FormulaC23H25NO10
Molecular Weight475.45 g/mol
Exact Mass475.15
IUPAC Namemethyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)o1
InChIInChI=1S/C23H25NO10/c1-13(25)31-12-19(32-14(2)26)21(33-15(3)27)20(17-10-11-18(34-17)23(29)30-4)24-22(28)16-8-6-5-7-9-16/h5-11,19-21H,12H2,1-4H3,(H,24,28)/t19-,20-,21-/m1/s1
InChIKeySGEKKROINQXJAA-NJDAHSKKSA-N
XLogP1.96
TPSA147.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate
CID 100994508
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 11110608
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
[(2S)-2-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695003
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate (CID 100994506) is methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate is COC(=O)c1ccc([C@@H](NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)o1.
What is the InChIKey of methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate?
The InChIKey is SGEKKROINQXJAA-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H25NO10/c1-13(25)31-12-19(32-14(2)26)21(33-15(3)27)20(17-10-11-18(34-17)23(29)30-4)24-22(28)16-8-6-5-7-9-16/h5-11,19-21H,12H2,1-4H3,(H,24,28)/t19-,20-,21-/m1/s1.
What are the key properties of methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate?
methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate has a molecular weight of 475.45 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate is sourced from PubChem (CID 100994506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).