methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen

C15H28N2O5 — CID 143504886

IUPACmethyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen
SMILESC=C/C=C(\O)C(=O)NCC(=O)NCCCCCCC(=O)OC.[H][H].[H][H]
InChIInChI=1S/C15H24N2O5.2H2/c1-3-8-12(18)15(21)17-11-13(19)16-10-7-5-4-6-9-14(20)22-2;;/h3,8,18H,1,4-7,9-11H2,2H3,(H,16,19)(H,17,21);2*1H/b12-8-;;
InChIKeyHKCLAKOLJPAUEE-ARWCDVPCSA-N
MW316.40 g/mol
LogP1.46
Rot. Bonds11

About methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen

methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen (PubChem CID 143504886) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen
PubChem CID143504886
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Namemethyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen
SMILESC=C/C=C(\O)C(=O)NCC(=O)NCCCCCCC(=O)OC.[H][H].[H][H]
InChIInChI=1S/C15H24N2O5.2H2/c1-3-8-12(18)15(21)17-11-13(19)16-10-7-5-4-6-9-14(20)22-2;;/h3,8,18H,1,4-7,9-11H2,2H3,(H,16,19)(H,17,21);2*1H/b12-8-;;
InChIKeyHKCLAKOLJPAUEE-ARWCDVPCSA-N
XLogP1.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen?
The IUPAC name of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen (CID 143504886) is methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen.
What is the SMILES notation for methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen?
The canonical SMILES for methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen is C=C/C=C(\O)C(=O)NCC(=O)NCCCCCCC(=O)OC.[H][H].[H][H].
What is the InChIKey of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen?
The InChIKey is HKCLAKOLJPAUEE-ARWCDVPCSA-N. The full InChI is InChI=1S/C15H24N2O5.2H2/c1-3-8-12(18)15(21)17-11-13(19)16-10-7-5-4-6-9-14(20)22-2;;/h3,8,18H,1,4-7,9-11H2,2H3,(H,16,19)(H,17,21);2*1H/b12-8-;;.
What are the key properties of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen?
methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen has a molecular weight of 316.40 g/mol, XLogP of 1.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate;molecular hydrogen is sourced from PubChem (CID 143504886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).