methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H28N2O5 — CID 177029890

IUPACmethyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(Cc2nccc3cc(C=O)ccc23)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H28N2O5/c1-26(2,3)33-25(31)28-23(24(30)32-4)15-18-7-5-6-17(12-18)14-22-21-9-8-19(16-29)13-20(21)10-11-27-22/h5-13,16,23H,14-15H2,1-4H3,(H,28,31)/t23-/m0/s1
InChIKeyRFZZLEZUYNPYEJ-QHCPKHFHSA-N
MW448.52 g/mol
LogP4.25
Rot. Bonds7

About methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177029890) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177029890
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(Cc2nccc3cc(C=O)ccc23)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H28N2O5/c1-26(2,3)33-25(31)28-23(24(30)32-4)15-18-7-5-6-17(12-18)14-22-21-9-8-19(16-29)13-20(21)10-11-27-22/h5-13,16,23H,14-15H2,1-4H3,(H,28,31)/t23-/m0/s1
InChIKeyRFZZLEZUYNPYEJ-QHCPKHFHSA-N
XLogP4.25
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate
CID 177030777
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
methyl (2S)-3-(3-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 153372579
methyl (2S)-3-[3-(3,4-dihydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139908930
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate
CID 170790987
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate
CID 177030552
methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178034507
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177029890) is methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cccc(Cc2nccc3cc(C=O)ccc23)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RFZZLEZUYNPYEJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-26(2,3)33-25(31)28-23(24(30)32-4)15-18-7-5-6-17(12-18)14-22-21-9-8-19(16-29)13-20(21)10-11-27-22/h5-13,16,23H,14-15H2,1-4H3,(H,28,31)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 448.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(6-formylisoquinolin-1-yl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).