methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate

C11H21N3O2 — CID 141051437

IUPACmethyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate
SMILES[H]/N=C/CNC/C=C/CCC(C)(N)C(=O)OC
InChIInChI=1S/C11H21N3O2/c1-11(13,10(15)16-2)6-4-3-5-8-14-9-7-12/h3,5,7,12,14H,4,6,8-9,13H2,1-2H3/b5-3+,12-7+
InChIKeyDXMPZUWRWUTPBN-PPRDQHCASA-N
MW227.31 g/mol
LogP0.45
Rot. Bonds8

About methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate

methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate (PubChem CID 141051437) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate
PubChem CID141051437
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Namemethyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate
SMILES[H]/N=C/CNC/C=C/CCC(C)(N)C(=O)OC
InChIInChI=1S/C11H21N3O2/c1-11(13,10(15)16-2)6-4-3-5-8-14-9-7-12/h3,5,7,12,14H,4,6,8-9,13H2,1-2H3/b5-3+,12-7+
InChIKeyDXMPZUWRWUTPBN-PPRDQHCASA-N
XLogP0.45
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate
CID 87967845
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl (Z)-2-amino-7-hydroxy-2-methylhept-4-enoate
CID 58606445
(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid
CID 87946664
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934
methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate
CID 74047288
methyl 2-amino-2-methyl-6-(2-propoxyethoxy)hexanoate
CID 63686600
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate
CID 166006092

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate?
The IUPAC name of methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate (CID 141051437) is methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate.
What is the SMILES notation for methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate?
The canonical SMILES for methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate is [H]/N=C/CNC/C=C/CCC(C)(N)C(=O)OC.
What is the InChIKey of methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate?
The InChIKey is DXMPZUWRWUTPBN-PPRDQHCASA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(13,10(15)16-2)6-4-3-5-8-14-9-7-12/h3,5,7,12,14H,4,6,8-9,13H2,1-2H3/b5-3+,12-7+.
What are the key properties of methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate?
methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate has a molecular weight of 227.31 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate is sourced from PubChem (CID 141051437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).