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

C16H30N2O3 — CID 58650531

IUPACethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(N)C(C)C
InChIInChI=1S/C16H30N2O3/c1-8-21-16(20)12(6)9-13(10(2)3)18(7)15(19)14(17)11(4)5/h9-11,13-14H,8,17H2,1-7H3/b12-9+/t13-,14?/m1/s1
InChIKeyGRNPXQVFTPZKBL-GVEPNAFVSA-N
MW298.43 g/mol
LogP1.96
Rot. Bonds7

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

ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650531) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650531
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(N)C(C)C
InChIInChI=1S/C16H30N2O3/c1-8-21-16(20)12(6)9-13(10(2)3)18(7)15(19)14(17)11(4)5/h9-11,13-14H,8,17H2,1-7H3/b12-9+/t13-,14?/m1/s1
InChIKeyGRNPXQVFTPZKBL-GVEPNAFVSA-N
XLogP1.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.96
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-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate (CID 58650531) is ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(N)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is GRNPXQVFTPZKBL-GVEPNAFVSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-8-21-16(20)12(6)9-13(10(2)3)18(7)15(19)14(17)11(4)5/h9-11,13-14H,8,17H2,1-7H3/b12-9+/t13-,14?/m1/s1.
What are the key properties of ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 298.43 g/mol, XLogP of 1.96, 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-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).