methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate

C15H25N3O6 — CID 88950844

IUPACmethyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O6/c1-10(18-14(22)24-15(2,3)4)13(21)17-9-8-16-11(19)6-7-12(20)23-5/h6-7,10H,8-9H2,1-5H3,(H,16,19)(H,17,21)(H,18,22)/b7-6+/t10-/m0/s1
InChIKeyPFZBEOXHHUYJMG-FGEFZZPRSA-N
MW343.38 g/mol
LogP-0.14
Rot. Bonds7

About methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 88950844) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID88950844
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Namemethyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O6/c1-10(18-14(22)24-15(2,3)4)13(21)17-9-8-16-11(19)6-7-12(20)23-5/h6-7,10H,8-9H2,1-5H3,(H,16,19)(H,17,21)(H,18,22)/b7-6+/t10-/m0/s1
InChIKeyPFZBEOXHHUYJMG-FGEFZZPRSA-N
XLogP-0.14
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 87458449
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
tert-butyl N-[1-oxo-1-(2,3,3-trimethylbutylamino)propan-2-yl]carbamate
CID 78966459

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate (CID 88950844) is methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is PFZBEOXHHUYJMG-FGEFZZPRSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-10(18-14(22)24-15(2,3)4)13(21)17-9-8-16-11(19)6-7-12(20)23-5/h6-7,10H,8-9H2,1-5H3,(H,16,19)(H,17,21)(H,18,22)/b7-6+/t10-/m0/s1.
What are the key properties of methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 343.38 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 88950844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).