ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate

C11H19NO2 — CID 173166035

IUPACethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
SMILESC/C=C/[C@@H](C)CC(N)=CC(=O)OCC
InChIInChI=1S/C11H19NO2/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h4,6,8-9H,5,7,12H2,1-3H3/b6-4+,10-8?/t9-/m1/s1
InChIKeyWDBBSMSUGJGYGT-AFKNXHFASA-N
MW197.28 g/mol
LogP1.99
Rot. Bonds5

About ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate

ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate (PubChem CID 173166035) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
PubChem CID173166035
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
SMILESC/C=C/[C@@H](C)CC(N)=CC(=O)OCC
InChIInChI=1S/C11H19NO2/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h4,6,8-9H,5,7,12H2,1-3H3/b6-4+,10-8?/t9-/m1/s1
InChIKeyWDBBSMSUGJGYGT-AFKNXHFASA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
CID 87804637
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
ethyl 2-methylpent-3-enoate
CID 53428586
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
CID 88796370
3-methylhex-4-enethioic S-acid
CID 57018176

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate?
The IUPAC name of ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate (CID 173166035) is ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate.
What is the SMILES notation for ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate?
The canonical SMILES for ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate is C/C=C/[C@@H](C)CC(N)=CC(=O)OCC.
What is the InChIKey of ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate?
The InChIKey is WDBBSMSUGJGYGT-AFKNXHFASA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h4,6,8-9H,5,7,12H2,1-3H3/b6-4+,10-8?/t9-/m1/s1.
What are the key properties of ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate?
ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate has a molecular weight of 197.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate is sourced from PubChem (CID 173166035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).