3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H25NO7 — CID 170880471

IUPAC3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)o2)cc1
InChIInChI=1S/C21H25NO7/c1-5-27-19(25)14-8-6-13(7-9-14)17-11-10-15(28-17)12-16(18(23)24)22-20(26)29-21(2,3)4/h6-11,16H,5,12H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyMCMYOXJBCNSBKK-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.64
Rot. Bonds7

About 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880471) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880471
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)o2)cc1
InChIInChI=1S/C21H25NO7/c1-5-27-19(25)14-8-6-13(7-9-14)17-11-10-15(28-17)12-16(18(23)24)22-20(26)29-21(2,3)4/h6-11,16H,5,12H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyMCMYOXJBCNSBKK-UHFFFAOYSA-N
XLogP3.64
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880901
3-[5-(2-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880966
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
tert-butyl N-[1-amino-3-[5-(1-methyl-2-oxo-3H-indol-6-yl)furan-2-yl]-1-oxopropan-2-yl]carbamate
CID 123265806

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880471) is 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOC(=O)c1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)o2)cc1.
What is the InChIKey of 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MCMYOXJBCNSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-27-19(25)14-8-6-13(7-9-14)17-11-10-15(28-17)12-16(18(23)24)22-20(26)29-21(2,3)4/h6-11,16H,5,12H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 403.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).