ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride

C17H33ClN2O3 — CID 86593101

IUPACethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C17H32N2O3.ClH/c1-9-22-16(21)12(4)10-13(11(2)3)19(8)15(20)14(18)17(5,6)7;/h10-11,13-14H,9,18H2,1-8H3;1H/b12-10+;/t13-,14-;/m1./s1
InChIKeyODRXOMQLUFDMLT-OHFIRJTNSA-N
MW348.92 g/mol
LogP2.77
Rot. Bonds6

About ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride

ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride (PubChem CID 86593101) has the molecular formula C17H33ClN2O3 and a molecular weight of 348.92 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride
PubChem CID86593101
Molecular FormulaC17H33ClN2O3
Molecular Weight348.92 g/mol
Exact Mass348.22
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C17H32N2O3.ClH/c1-9-22-16(21)12(4)10-13(11(2)3)19(8)15(20)14(18)17(5,6)7;/h10-11,13-14H,9,18H2,1-8H3;1H/b12-10+;/t13-,14-;/m1./s1
InChIKeyODRXOMQLUFDMLT-OHFIRJTNSA-N
XLogP2.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride (CID 86593101) is ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride?
The InChIKey is ODRXOMQLUFDMLT-OHFIRJTNSA-N. The full InChI is InChI=1S/C17H32N2O3.ClH/c1-9-22-16(21)12(4)10-13(11(2)3)19(8)15(20)14(18)17(5,6)7;/h10-11,13-14H,9,18H2,1-8H3;1H/b12-10+;/t13-,14-;/m1./s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride?
ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride has a molecular weight of 348.92 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydrochloride is sourced from PubChem (CID 86593101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).