cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate

C17H26N2O6 — CID 142490678

IUPACcyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate
SMILESC=CCCC(=O)N[C@@H](COCCOC1CCCCO1)C(=O)OCC#N
InChIInChI=1S/C17H26N2O6/c1-2-3-6-15(20)19-14(17(21)25-10-8-18)13-22-11-12-24-16-7-4-5-9-23-16/h2,14,16H,1,3-7,9-13H2,(H,19,20)/t14-,16?/m0/s1
InChIKeyVVXPJBOFEFHHSF-LBAUFKAWSA-N
MW354.40 g/mol
LogP1.06
Rot. Bonds12

About cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate

cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate (PubChem CID 142490678) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate
PubChem CID142490678
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namecyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate
SMILESC=CCCC(=O)N[C@@H](COCCOC1CCCCO1)C(=O)OCC#N
InChIInChI=1S/C17H26N2O6/c1-2-3-6-15(20)19-14(17(21)25-10-8-18)13-22-11-12-24-16-7-4-5-9-23-16/h2,14,16H,1,3-7,9-13H2,(H,19,20)/t14-,16?/m0/s1
InChIKeyVVXPJBOFEFHHSF-LBAUFKAWSA-N
XLogP1.06
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]propanoic acid
CID 146471463
cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 155316705
(2S)-2-pent-4-enoxyoxane
CID 58779863
2-[1,3-bis(but-3-enoxy)propan-2-yloxy]oxane
CID 177262162
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
(E)-5-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pent-2-enoic acid
CID 139578710
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
5-(oxan-2-yloxy)pent-1-en-3-ol
CID 15194608
bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
CID 54155676
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
CID 171403121
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate?
The IUPAC name of cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate (CID 142490678) is cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate.
What is the SMILES notation for cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate?
The canonical SMILES for cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate is C=CCCC(=O)N[C@@H](COCCOC1CCCCO1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate?
The InChIKey is VVXPJBOFEFHHSF-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-2-3-6-15(20)19-14(17(21)25-10-8-18)13-22-11-12-24-16-7-4-5-9-23-16/h2,14,16H,1,3-7,9-13H2,(H,19,20)/t14-,16?/m0/s1.
What are the key properties of cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate?
cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate has a molecular weight of 354.40 g/mol, XLogP of 1.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate is sourced from PubChem (CID 142490678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).