ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate

C10H19NO2 — CID 10845221

IUPACethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](N)C(C)C
InChIInChI=1S/C10H19NO2/c1-5-13-10(12)8(4)6-9(11)7(2)3/h6-7,9H,5,11H2,1-4H3/b8-6+/t9-/m1/s1
InChIKeyZZPRJSGQHLTKAH-BNICOGTQSA-N
MW185.27 g/mol
LogP1.48
Rot. Bonds4

About ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate (PubChem CID 10845221) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate
PubChem CID10845221
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](N)C(C)C
InChIInChI=1S/C10H19NO2/c1-5-13-10(12)8(4)6-9(11)7(2)3/h6-7,9H,5,11H2,1-4H3/b8-6+/t9-/m1/s1
InChIKeyZZPRJSGQHLTKAH-BNICOGTQSA-N
XLogP1.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate (CID 10845221) is ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](N)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate?
The InChIKey is ZZPRJSGQHLTKAH-BNICOGTQSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-13-10(12)8(4)6-9(11)7(2)3/h6-7,9H,5,11H2,1-4H3/b8-6+/t9-/m1/s1.
What are the key properties of ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate has a molecular weight of 185.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-amino-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 10845221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).