3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

C16H26N2O3 — CID 91047472

IUPAC3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
SMILESCC(C)=CC=CC(C)=CCOC(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C16H26N2O3/c1-11(2)7-6-8-12(3)9-10-21-16(20)14(5)18-15(19)13(4)17/h6-9,13-14H,10,17H2,1-5H3,(H,18,19)/t13-,14-/m0/s1
InChIKeyPCXAEDIKZZPFHD-KBPBESRZSA-N
MW294.40 g/mol
LogP1.85
Rot. Bonds7

About 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (PubChem CID 91047472) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
PubChem CID91047472
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
SMILESCC(C)=CC=CC(C)=CCOC(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C16H26N2O3/c1-11(2)7-6-8-12(3)9-10-21-16(20)14(5)18-15(19)13(4)17/h6-9,13-14H,10,17H2,1-5H3,(H,18,19)/t13-,14-/m0/s1
InChIKeyPCXAEDIKZZPFHD-KBPBESRZSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate with MolForge

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Related Compounds

[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene
CID 143387346
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
CID 54347723
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
(2R)-2-amino-N-(1-amino-1-oxopropan-2-yl)propanamide
CID 78972368
(2S)-N-[(2S)-1-acetamido-1-oxopropan-2-yl]-2-aminopropanamide
CID 18600445
(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102061471
[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 58942704
(2S)-2-amino-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 14888125
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 11200479
3-methylbut-2-enyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 15383623

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The IUPAC name of 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (CID 91047472) is 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.
What is the SMILES notation for 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The canonical SMILES for 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is CC(C)=CC=CC(C)=CCOC(=O)[C@H](C)NC(=O)[C@H](C)N.
What is the InChIKey of 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The InChIKey is PCXAEDIKZZPFHD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)7-6-8-12(3)9-10-21-16(20)14(5)18-15(19)13(4)17/h6-9,13-14H,10,17H2,1-5H3,(H,18,19)/t13-,14-/m0/s1.
What are the key properties of 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate has a molecular weight of 294.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is sourced from PubChem (CID 91047472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).