methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate

C21H36N2O4 — CID 87489372

IUPACmethyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate
SMILESC=CCCCCC(=O)N(C)[C@@H](C)C(=O)NC(CC(C)CCC=C)C(=O)OC
InChIInChI=1S/C21H36N2O4/c1-7-9-11-12-14-19(24)23(5)17(4)20(25)22-18(21(26)27-6)15-16(3)13-10-8-2/h7-8,16-18H,1-2,9-15H2,3-6H3,(H,22,25)/t16?,17-,18?/m0/s1
InChIKeyDKFSBHPPHMTGQC-ADKAHSJRSA-N
MW380.53 g/mol
LogP3.23
Rot. Bonds14

About methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate

methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate (PubChem CID 87489372) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate
PubChem CID87489372
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Namemethyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate
SMILESC=CCCCCC(=O)N(C)[C@@H](C)C(=O)NC(CC(C)CCC=C)C(=O)OC
InChIInChI=1S/C21H36N2O4/c1-7-9-11-12-14-19(24)23(5)17(4)20(25)22-18(21(26)27-6)15-16(3)13-10-8-2/h7-8,16-18H,1-2,9-15H2,3-6H3,(H,22,25)/t16?,17-,18?/m0/s1
InChIKeyDKFSBHPPHMTGQC-ADKAHSJRSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate?
The IUPAC name of methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate (CID 87489372) is methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate?
The canonical SMILES for methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate is C=CCCCCC(=O)N(C)[C@@H](C)C(=O)NC(CC(C)CCC=C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate?
The InChIKey is DKFSBHPPHMTGQC-ADKAHSJRSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-7-9-11-12-14-19(24)23(5)17(4)20(25)22-18(21(26)27-6)15-16(3)13-10-8-2/h7-8,16-18H,1-2,9-15H2,3-6H3,(H,22,25)/t16?,17-,18?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate?
methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate has a molecular weight of 380.53 g/mol, XLogP of 3.23, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate is sourced from PubChem (CID 87489372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).