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

C17H24N2O6 — CID 44814586

IUPACethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2occc2n1COCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H24N2O6/c1-4-23-16(20)13-9-14-12(5-6-24-14)19(13)10-22-7-8-25-17(21)15(18)11(2)3/h5-6,9,11,15H,4,7-8,10,18H2,1-3H3/t15-/m0/s1
InChIKeyHOPAIOPLNGUDSA-HNNXBMFYSA-N
MW352.39 g/mol
LogP1.91
Rot. Bonds9

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

ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 44814586) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
PubChem CID44814586
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nameethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2occc2n1COCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H24N2O6/c1-4-23-16(20)13-9-14-12(5-6-24-14)19(13)10-22-7-8-25-17(21)15(18)11(2)3/h5-6,9,11,15H,4,7-8,10,18H2,1-3H3/t15-/m0/s1
InChIKeyHOPAIOPLNGUDSA-HNNXBMFYSA-N
XLogP1.91
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.91
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 ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate (CID 44814586) is ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2occc2n1COCCOC(=O)[C@@H](N)C(C)C.
What is the InChIKey of ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is HOPAIOPLNGUDSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-4-23-16(20)13-9-14-12(5-6-24-14)19(13)10-22-7-8-25-17(21)15(18)11(2)3/h5-6,9,11,15H,4,7-8,10,18H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 44814586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).