methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C20H24N4O3 — CID 59242198

IUPACmethyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@@H](C(=O)NCc2ccccc2)C(C)C)cn1
InChIInChI=1S/C20H24N4O3/c1-14(2)19(20(26)23-11-15-7-5-4-6-8-15)24-17-13-21-16(12-22-17)9-10-18(25)27-3/h4-10,12-14,19H,11H2,1-3H3,(H,22,24)(H,23,26)/b10-9+/t19-/m1/s1
InChIKeyHYYVFVITOSJLIN-JBVUFVISSA-N
MW368.44 g/mol
LogP2.42
Rot. Bonds8

About methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242198) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242198
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@@H](C(=O)NCc2ccccc2)C(C)C)cn1
InChIInChI=1S/C20H24N4O3/c1-14(2)19(20(26)23-11-15-7-5-4-6-8-15)24-17-13-21-16(12-22-17)9-10-18(25)27-3/h4-10,12-14,19H,11H2,1-3H3,(H,22,24)(H,23,26)/b10-9+/t19-/m1/s1
InChIKeyHYYVFVITOSJLIN-JBVUFVISSA-N
XLogP2.42
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[5-[[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242342
methyl (E)-3-[5-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242422
methyl 3-[5-[[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
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(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide
CID 91027721
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
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methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242473
(2R)-N-cyclohexyl-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-3-methylbutanamide
CID 136651794
N-benzyl-2-methylpropanamide;methane
CID 160760567
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-amino-N-benzyl-3-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242198) is methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@@H](C(=O)NCc2ccccc2)C(C)C)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is HYYVFVITOSJLIN-JBVUFVISSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14(2)19(20(26)23-11-15-7-5-4-6-8-15)24-17-13-21-16(12-22-17)9-10-18(25)27-3/h4-10,12-14,19H,11H2,1-3H3,(H,22,24)(H,23,26)/b10-9+/t19-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 368.44 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).