2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium

C27H45NO8Ti — CID 87919928

IUPAC2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)O)C(=O)c1ccccc1.O=[Ti](O)O
InChIInChI=1S/C27H43NO5.2H2O.O.Ti/c1-21(2)15-11-8-6-4-3-5-7-9-14-18-23(28)19-20-24(29)33-26(27(31)32)25(30)22-16-12-10-13-17-22;;;;/h10,12-13,16-17,21,23,26H,3-9,11,14-15,18-20,28H2,1-2H3,(H,31,32);2*1H2;;/q;;;;+2/p-2
InChIKeyDNVGJVSMOQKVFN-UHFFFAOYSA-L
MW559.52 g/mol
LogP4.68
Rot. Bonds19

About 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium

2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium (PubChem CID 87919928) has the molecular formula C27H45NO8Ti and a molecular weight of 559.52 g/mol. Its IUPAC name is 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium.

Molecular Properties

Compound Name2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium
PubChem CID87919928
Molecular FormulaC27H45NO8Ti
Molecular Weight559.52 g/mol
Exact Mass559.26
IUPAC Name2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)O)C(=O)c1ccccc1.O=[Ti](O)O
InChIInChI=1S/C27H43NO5.2H2O.O.Ti/c1-21(2)15-11-8-6-4-3-5-7-9-14-18-23(28)19-20-24(29)33-26(27(31)32)25(30)22-16-12-10-13-17-22;;;;/h10,12-13,16-17,21,23,26H,3-9,11,14-15,18-20,28H2,1-2H3,(H,31,32);2*1H2;;/q;;;;+2/p-2
InChIKeyDNVGJVSMOQKVFN-UHFFFAOYSA-L
XLogP4.68
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium?
The IUPAC name of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium (CID 87919928) is 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium.
What is the SMILES notation for 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium?
The canonical SMILES for 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium is CC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)O)C(=O)c1ccccc1.O=[Ti](O)O.
What is the InChIKey of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium?
The InChIKey is DNVGJVSMOQKVFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H43NO5.2H2O.O.Ti/c1-21(2)15-11-8-6-4-3-5-7-9-14-18-23(28)19-20-24(29)33-26(27(31)32)25(30)22-16-12-10-13-17-22;;;;/h10,12-13,16-17,21,23,26H,3-9,11,14-15,18-20,28H2,1-2H3,(H,31,32);2*1H2;;/q;;;;+2/p-2.
What are the key properties of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium?
2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium has a molecular weight of 559.52 g/mol, XLogP of 4.68, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium is sourced from PubChem (CID 87919928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).