methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate

C22H40N2O4 — CID 44589409

IUPACmethyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate
SMILESCCCCCCCCCCCCC(=O)N/C=C\CCCC(=O)NCC(=O)OC
InChIInChI=1S/C22H40N2O4/c1-3-4-5-6-7-8-9-10-11-13-16-20(25)23-18-15-12-14-17-21(26)24-19-22(27)28-2/h15,18H,3-14,16-17,19H2,1-2H3,(H,23,25)(H,24,26)/b18-15-
InChIKeySGVDIVNZJHSJCM-SDXDJHTJSA-N
MW396.57 g/mol
LogP4.39
Rot. Bonds18

About methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate

methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate (PubChem CID 44589409) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate
PubChem CID44589409
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Namemethyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate
SMILESCCCCCCCCCCCCC(=O)N/C=C\CCCC(=O)NCC(=O)OC
InChIInChI=1S/C22H40N2O4/c1-3-4-5-6-7-8-9-10-11-13-16-20(25)23-18-15-12-14-17-21(26)24-19-22(27)28-2/h15,18H,3-14,16-17,19H2,1-2H3,(H,23,25)(H,24,26)/b18-15-
InChIKeySGVDIVNZJHSJCM-SDXDJHTJSA-N
XLogP4.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate (CID 44589409) is methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate is CCCCCCCCCCCCC(=O)N/C=C\CCCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate?
The InChIKey is SGVDIVNZJHSJCM-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-3-4-5-6-7-8-9-10-11-13-16-20(25)23-18-15-12-14-17-21(26)24-19-22(27)28-2/h15,18H,3-14,16-17,19H2,1-2H3,(H,23,25)(H,24,26)/b18-15-.
What are the key properties of methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate?
methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate has a molecular weight of 396.57 g/mol, XLogP of 4.39, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate is sourced from PubChem (CID 44589409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).