methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate

C21H34N2O5 — CID 90378813

IUPACmethyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate
SMILESC/C=C\C=C/C(=C(\C)CC)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H34N2O5/c1-9-11-12-13-16(14(3)10-2)17(19(25)27-8)23-18(24)15(4)22-20(26)28-21(5,6)7/h9,11-13,15,17H,10H2,1-8H3,(H,22,26)(H,23,24)/b11-9-,13-12-,16-14-/t15-,17?/m0/s1
InChIKeyWQTIDOGTAQRUCD-XBJIMXSXSA-N
MW394.51 g/mol
LogP3.42
Rot. Bonds8

About methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate

methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate (PubChem CID 90378813) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate.

Molecular Properties

Compound Namemethyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate
PubChem CID90378813
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Namemethyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate
SMILESC/C=C\C=C/C(=C(\C)CC)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H34N2O5/c1-9-11-12-13-16(14(3)10-2)17(19(25)27-8)23-18(24)15(4)22-20(26)28-21(5,6)7/h9,11-13,15,17H,10H2,1-8H3,(H,22,26)(H,23,24)/b11-9-,13-12-,16-14-/t15-,17?/m0/s1
InChIKeyWQTIDOGTAQRUCD-XBJIMXSXSA-N
XLogP3.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate?
The IUPAC name of methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate (CID 90378813) is methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate.
What is the SMILES notation for methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate?
The canonical SMILES for methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate is C/C=C\C=C/C(=C(\C)CC)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate?
The InChIKey is WQTIDOGTAQRUCD-XBJIMXSXSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-9-11-12-13-16(14(3)10-2)17(19(25)27-8)23-18(24)15(4)22-20(26)28-21(5,6)7/h9,11-13,15,17H,10H2,1-8H3,(H,22,26)(H,23,24)/b11-9-,13-12-,16-14-/t15-,17?/m0/s1.
What are the key properties of methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate?
methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate has a molecular weight of 394.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate is sourced from PubChem (CID 90378813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).