cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate

C16H26N2O4 — CID 146471664

IUPACcyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate
SMILESC=CCCC(=O)N(C)[C@@H](COCCC(C)C)C(=O)OCC#N
InChIInChI=1S/C16H26N2O4/c1-5-6-7-15(19)18(4)14(16(20)22-11-9-17)12-21-10-8-13(2)3/h5,13-14H,1,6-8,10-12H2,2-4H3/t14-/m0/s1
InChIKeyZDONTDJQUHKLLL-AWEZNQCLSA-N
MW310.39 g/mol
LogP1.91
Rot. Bonds11

About cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate

cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate (PubChem CID 146471664) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate
PubChem CID146471664
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namecyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate
SMILESC=CCCC(=O)N(C)[C@@H](COCCC(C)C)C(=O)OCC#N
InChIInChI=1S/C16H26N2O4/c1-5-6-7-15(19)18(4)14(16(20)22-11-9-17)12-21-10-8-13(2)3/h5,13-14H,1,6-8,10-12H2,2-4H3/t14-/m0/s1
InChIKeyZDONTDJQUHKLLL-AWEZNQCLSA-N
XLogP1.91
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate?
The IUPAC name of cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate (CID 146471664) is cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate.
What is the SMILES notation for cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate?
The canonical SMILES for cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate is C=CCCC(=O)N(C)[C@@H](COCCC(C)C)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate?
The InChIKey is ZDONTDJQUHKLLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-6-7-15(19)18(4)14(16(20)22-11-9-17)12-21-10-8-13(2)3/h5,13-14H,1,6-8,10-12H2,2-4H3/t14-/m0/s1.
What are the key properties of cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate?
cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate has a molecular weight of 310.39 g/mol, XLogP of 1.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate is sourced from PubChem (CID 146471664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).