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

C17H31ClN2O3 — CID 58650552

IUPACethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NCl)C(C)(C)C
InChIInChI=1S/C17H31ClN2O3/c1-9-23-16(22)12(4)10-13(11(2)3)20(8)15(21)14(19-18)17(5,6)7/h10-11,13-14,19H,9H2,1-8H3/b12-10+/t13-,14-/m1/s1
InChIKeyZDVIZPQTHFGYCL-XMNZZIDVSA-N
MW346.90 g/mol
LogP3.14
Rot. Bonds7

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

ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650552) has the molecular formula C17H31ClN2O3 and a molecular weight of 346.90 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650552
Molecular FormulaC17H31ClN2O3
Molecular Weight346.90 g/mol
Exact Mass346.20
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NCl)C(C)(C)C
InChIInChI=1S/C17H31ClN2O3/c1-9-23-16(22)12(4)10-13(11(2)3)20(8)15(21)14(19-18)17(5,6)7/h10-11,13-14,19H,9H2,1-8H3/b12-10+/t13-,14-/m1/s1
InChIKeyZDVIZPQTHFGYCL-XMNZZIDVSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58650552) is ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NCl)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is ZDVIZPQTHFGYCL-XMNZZIDVSA-N. The full InChI is InChI=1S/C17H31ClN2O3/c1-9-23-16(22)12(4)10-13(11(2)3)20(8)15(21)14(19-18)17(5,6)7/h10-11,13-14,19H,9H2,1-8H3/b12-10+/t13-,14-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 346.90 g/mol, XLogP of 3.14, 7 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-(chloroamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).