methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate

C19H33NO3 — CID 134887105

IUPACmethyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate
SMILESC=CCCCCC(CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H33NO3/c1-6-8-10-11-13-16(12-9-7-2)18(21)20-17(14-15(3)4)19(22)23-5/h6-7,15-17H,1-2,8-14H2,3-5H3,(H,20,21)/t16?,17-/m0/s1
InChIKeyQMLOUSTVXIAZIT-DJNXLDHESA-N
MW323.48 g/mol
LogP4.02
Rot. Bonds13

About methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate

methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate (PubChem CID 134887105) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate
PubChem CID134887105
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Namemethyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate
SMILESC=CCCCCC(CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H33NO3/c1-6-8-10-11-13-16(12-9-7-2)18(21)20-17(14-15(3)4)19(22)23-5/h6-7,15-17H,1-2,8-14H2,3-5H3,(H,20,21)/t16?,17-/m0/s1
InChIKeyQMLOUSTVXIAZIT-DJNXLDHESA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate (CID 134887105) is methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate is C=CCCCCC(CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate?
The InChIKey is QMLOUSTVXIAZIT-DJNXLDHESA-N. The full InChI is InChI=1S/C19H33NO3/c1-6-8-10-11-13-16(12-9-7-2)18(21)20-17(14-15(3)4)19(22)23-5/h6-7,15-17H,1-2,8-14H2,3-5H3,(H,20,21)/t16?,17-/m0/s1.
What are the key properties of methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate?
methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate has a molecular weight of 323.48 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-but-3-enyloct-7-enoylamino)-4-methylpentanoate is sourced from PubChem (CID 134887105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).