[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene

C17H30N2O3 — CID 143387346

IUPAC[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene
SMILESC/C=C/C(C)=C/COC(=O)C(C)NC(=O)[C@H](C)N.C=C(C)C
InChIInChI=1S/C13H22N2O3.C4H8/c1-5-6-9(2)7-8-18-13(17)11(4)15-12(16)10(3)14;1-4(2)3/h5-7,10-11H,8,14H2,1-4H3,(H,15,16);1H2,2-3H3/b6-5+,9-7+;/t10-,11?;/m0./s1
InChIKeyBLTAFKZGPBJAMF-SFUSZFEUSA-N
MW310.44 g/mol
LogP2.49
Rot. Bonds6

About [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene

[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene (PubChem CID 143387346) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene.

Molecular Properties

Compound Name[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene
PubChem CID143387346
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene
SMILESC/C=C/C(C)=C/COC(=O)C(C)NC(=O)[C@H](C)N.C=C(C)C
InChIInChI=1S/C13H22N2O3.C4H8/c1-5-6-9(2)7-8-18-13(17)11(4)15-12(16)10(3)14;1-4(2)3/h5-7,10-11H,8,14H2,1-4H3,(H,15,16);1H2,2-3H3/b6-5+,9-7+;/t10-,11?;/m0./s1
InChIKeyBLTAFKZGPBJAMF-SFUSZFEUSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91047472
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
(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
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-amino-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 14888125
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid
CID 174413466
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
(2S)-2-amino-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 22819051

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene?
The IUPAC name of [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene (CID 143387346) is [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene.
What is the SMILES notation for [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene?
The canonical SMILES for [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene is C/C=C/C(C)=C/COC(=O)C(C)NC(=O)[C@H](C)N.C=C(C)C.
What is the InChIKey of [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene?
The InChIKey is BLTAFKZGPBJAMF-SFUSZFEUSA-N. The full InChI is InChI=1S/C13H22N2O3.C4H8/c1-5-6-9(2)7-8-18-13(17)11(4)15-12(16)10(3)14;1-4(2)3/h5-7,10-11H,8,14H2,1-4H3,(H,15,16);1H2,2-3H3/b6-5+,9-7+;/t10-,11?;/m0./s1.
What are the key properties of [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene?
[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene has a molecular weight of 310.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene is sourced from PubChem (CID 143387346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).