3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate

C17H30N2O4 — CID 21310250

IUPAC3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C17H30N2O4/c1-12(2)6-5-7-13(3)10-11-23-17(22)15(19-14(4)20)8-9-16(18)21/h6,13,15H,5,7-11H2,1-4H3,(H2,18,21)(H,19,20)/t13?,15-/m0/s1
InChIKeyHHLSCSJLNMIAKO-WUJWULDRSA-N
MW326.44 g/mol
LogP2.07
Rot. Bonds11

About 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate

3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate (PubChem CID 21310250) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
PubChem CID21310250
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C17H30N2O4/c1-12(2)6-5-7-13(3)10-11-23-17(22)15(19-14(4)20)8-9-16(18)21/h6,13,15H,5,7-11H2,1-4H3,(H2,18,21)(H,19,20)/t13?,15-/m0/s1
InChIKeyHHLSCSJLNMIAKO-WUJWULDRSA-N
XLogP2.07
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide
CID 110180555
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
CID 102601830
CID 102601830
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate (CID 21310250) is 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate is CC(=O)N[C@@H](CCC(N)=O)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The InChIKey is HHLSCSJLNMIAKO-WUJWULDRSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-12(2)6-5-7-13(3)10-11-23-17(22)15(19-14(4)20)8-9-16(18)21/h6,13,15H,5,7-11H2,1-4H3,(H2,18,21)(H,19,20)/t13?,15-/m0/s1.
What are the key properties of 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate has a molecular weight of 326.44 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate is sourced from PubChem (CID 21310250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).