methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate

C25H30N4O5 — CID 139335637

IUPACmethyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate
SMILESCN[C@@H](CC1(C)N=N1)C(=O)OCCN[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C25H30N4O5/c1-25(28-29-25)16-21(26-2)24(32)34-14-13-27-20(23(31)33-3)15-17-9-11-19(12-10-17)22(30)18-7-5-4-6-8-18/h4-12,20-21,26-27H,13-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyRYBKZEQOYHQADP-SFTDATJTSA-N
MW466.54 g/mol
LogP2.29
Rot. Bonds13

About methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate

methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate (PubChem CID 139335637) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate
PubChem CID139335637
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Namemethyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate
SMILESCN[C@@H](CC1(C)N=N1)C(=O)OCCN[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C25H30N4O5/c1-25(28-29-25)16-21(26-2)24(32)34-14-13-27-20(23(31)33-3)15-17-9-11-19(12-10-17)22(30)18-7-5-4-6-8-18/h4-12,20-21,26-27H,13-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyRYBKZEQOYHQADP-SFTDATJTSA-N
XLogP2.29
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one
CID 122651379
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride
CID 66951641
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
CID 66945862
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
CID 67213740
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate (CID 139335637) is methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate is CN[C@@H](CC1(C)N=N1)C(=O)OCCN[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate?
The InChIKey is RYBKZEQOYHQADP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-25(28-29-25)16-21(26-2)24(32)34-14-13-27-20(23(31)33-3)15-17-9-11-19(12-10-17)22(30)18-7-5-4-6-8-18/h4-12,20-21,26-27H,13-16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate?
methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate has a molecular weight of 466.54 g/mol, XLogP of 2.29, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate is sourced from PubChem (CID 139335637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).