benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate

C22H26N2O6 — CID 58134124

IUPACbenzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)[C@@H](N)C(=O)OCCOCn1c(C(=O)OCc2ccccc2)cc2occc21
InChIInChI=1S/C22H26N2O6/c1-15(2)20(23)22(26)29-11-10-27-14-24-17-8-9-28-19(17)12-18(24)21(25)30-13-16-6-4-3-5-7-16/h3-9,12,15,20H,10-11,13-14,23H2,1-2H3/t20-/m1/s1
InChIKeyCHLNTYKSJOXFMT-HXUWFJFHSA-N
MW414.46 g/mol
LogP3.09
Rot. Bonds10

About benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate

benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 58134124) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
PubChem CID58134124
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namebenzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)[C@@H](N)C(=O)OCCOCn1c(C(=O)OCc2ccccc2)cc2occc21
InChIInChI=1S/C22H26N2O6/c1-15(2)20(23)22(26)29-11-10-27-14-24-17-8-9-28-19(17)12-18(24)21(25)30-13-16-6-4-3-5-7-16/h3-9,12,15,20H,10-11,13-14,23H2,1-2H3/t20-/m1/s1
InChIKeyCHLNTYKSJOXFMT-HXUWFJFHSA-N
XLogP3.09
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate (CID 58134124) is benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate is CC(C)[C@@H](N)C(=O)OCCOCn1c(C(=O)OCc2ccccc2)cc2occc21.
What is the InChIKey of benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is CHLNTYKSJOXFMT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-15(2)20(23)22(26)29-11-10-27-14-24-17-8-9-28-19(17)12-18(24)21(25)30-13-16-6-4-3-5-7-16/h3-9,12,15,20H,10-11,13-14,23H2,1-2H3/t20-/m1/s1.
What are the key properties of benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 58134124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).