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'}

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

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Related Compounds

ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 44814586
4-[2-[(2R)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylic acid
CID 58134110
methyl (2R)-2-[(4-benzylfuro[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
CID 51974065
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]furo[3,2-b]pyrrole-5-carboxylic acid
CID 44814948
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]furo[3,2-b]pyrrole-5-carboxylate
CID 7436683
carbon dioxide;(5-ethylfuro[3,2-b]pyrrol-4-yl)methyl benzoate
CID 161442587
4-ethylfuro[3,2-b]pyrrole-5-carboxylic acid
CID 12733398
CID 174091752
CID 174091752
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008

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).