[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate

C21H20N2O8 — CID 2484659

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)[C@H](C)NC(=O)c3ccco3)cc(=O)oc2c1
InChIInChI=1S/C21H20N2O8/c1-3-28-21(27)23-14-6-7-15-13(9-18(24)31-17(15)10-14)11-30-20(26)12(2)22-19(25)16-5-4-8-29-16/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,27)/t12-/m0/s1
InChIKeyOGHSIDDBOOZGCC-LBPRGKRZSA-N
MW428.40 g/mol
LogP2.82
Rot. Bonds7

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 2484659) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID2484659
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)[C@H](C)NC(=O)c3ccco3)cc(=O)oc2c1
InChIInChI=1S/C21H20N2O8/c1-3-28-21(27)23-14-6-7-15-13(9-18(24)31-17(15)10-14)11-30-20(26)12(2)22-19(25)16-5-4-8-29-16/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,27)/t12-/m0/s1
InChIKeyOGHSIDDBOOZGCC-LBPRGKRZSA-N
XLogP2.82
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate (CID 2484659) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate is CCOC(=O)Nc1ccc2c(COC(=O)[C@H](C)NC(=O)c3ccco3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is OGHSIDDBOOZGCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-3-28-21(27)23-14-6-7-15-13(9-18(24)31-17(15)10-14)11-30-20(26)12(2)22-19(25)16-5-4-8-29-16/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,27)/t12-/m0/s1.
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 428.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 2484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).