methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate

C24H21N3O4 — CID 101086519

IUPACmethyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C2=CC(=O)C(=O)c3ccccc32)cn1)NCc1ccccc1
InChIInChI=1S/C24H21N3O4/c1-31-24(30)20(25-13-16-7-3-2-4-8-16)11-17-14-27(15-26-17)21-12-22(28)23(29)19-10-6-5-9-18(19)21/h2-10,12,14-15,20,25H,11,13H2,1H3/t20-/m0/s1
InChIKeyVMBFFMXVDSUXDI-FQEVSTJZSA-N
MW415.45 g/mol
LogP2.41
Rot. Bonds7

About methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate

methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate (PubChem CID 101086519) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate
PubChem CID101086519
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C2=CC(=O)C(=O)c3ccccc32)cn1)NCc1ccccc1
InChIInChI=1S/C24H21N3O4/c1-31-24(30)20(25-13-16-7-3-2-4-8-16)11-17-14-27(15-26-17)21-12-22(28)23(29)19-10-6-5-9-18(19)21/h2-10,12,14-15,20,25H,11,13H2,1H3/t20-/m0/s1
InChIKeyVMBFFMXVDSUXDI-FQEVSTJZSA-N
XLogP2.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 70857209
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methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 20872879
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
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CID 132534796
methyl (2S)-3-[1-(2-methylphenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132518239
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
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dimethyl 2-(benzylamino)hexanedioate
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methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
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methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate (CID 101086519) is methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate is COC(=O)[C@H](Cc1cn(C2=CC(=O)C(=O)c3ccccc32)cn1)NCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate?
The InChIKey is VMBFFMXVDSUXDI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-31-24(30)20(25-13-16-7-3-2-4-8-16)11-17-14-27(15-26-17)21-12-22(28)23(29)19-10-6-5-9-18(19)21/h2-10,12,14-15,20,25H,11,13H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate?
methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate has a molecular weight of 415.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate is sourced from PubChem (CID 101086519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).