ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride

C18H35ClN2O3 — CID 86593119

IUPACethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride
SMILESCCOC(=O)/C(=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC)C(C)C)CC.Cl
InChIInChI=1S/C18H34N2O3.ClH/c1-9-14(18(22)23-10-2)11-15(12(3)4)20(8)17(21)16(19-7)13(5)6;/h11-13,15-16,19H,9-10H2,1-8H3;1H/b14-11+;/t15-,16+;/m1./s1
InChIKeySWXSVZNXMZNNEU-CCCUKBISSA-N
MW362.94 g/mol
LogP3.03
Rot. Bonds9

About ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride

ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride (PubChem CID 86593119) has the molecular formula C18H35ClN2O3 and a molecular weight of 362.94 g/mol. Its IUPAC name is ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride
PubChem CID86593119
Molecular FormulaC18H35ClN2O3
Molecular Weight362.94 g/mol
Exact Mass362.23
IUPAC Nameethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride
SMILESCCOC(=O)/C(=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC)C(C)C)CC.Cl
InChIInChI=1S/C18H34N2O3.ClH/c1-9-14(18(22)23-10-2)11-15(12(3)4)20(8)17(21)16(19-7)13(5)6;/h11-13,15-16,19H,9-10H2,1-8H3;1H/b14-11+;/t15-,16+;/m1./s1
InChIKeySWXSVZNXMZNNEU-CCCUKBISSA-N
XLogP3.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride?
The IUPAC name of ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride (CID 86593119) is ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride is CCOC(=O)/C(=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC)C(C)C)CC.Cl.
What is the InChIKey of ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride?
The InChIKey is SWXSVZNXMZNNEU-CCCUKBISSA-N. The full InChI is InChI=1S/C18H34N2O3.ClH/c1-9-14(18(22)23-10-2)11-15(12(3)4)20(8)17(21)16(19-7)13(5)6;/h11-13,15-16,19H,9-10H2,1-8H3;1H/b14-11+;/t15-,16+;/m1./s1.
What are the key properties of ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride?
ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride has a molecular weight of 362.94 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2-ethyl-5-methyl-4-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hex-2-enoate;hydrochloride is sourced from PubChem (CID 86593119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).