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

C27H43NO5 — CID 56975569

IUPAC2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C27H43NO5/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)
InChIKeyMIGDXWXJXVTVQO-UHFFFAOYSA-N
MW461.64 g/mol
LogP5.92
Rot. Bonds19

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

2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid (PubChem CID 56975569) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid
PubChem CID56975569
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C27H43NO5/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)
InChIKeyMIGDXWXJXVTVQO-UHFFFAOYSA-N
XLogP5.92
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

phenacyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 53943630
(1,3-Dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
CID 57046642
[2-(4-Amino-16-methylheptadecanoyl)oxyacetyl] benzoate
CID 57100243
Phenacyl 2-amino-3-hydroxybutanoate
CID 67250554
2-[Amino(methoxy)methyl]-2-methoxy-3-oxo-3-phenylpropanoic acid
CID 68606270
8-Amino-2-benzoyl-2-hydroxyoctanoic acid
CID 69078666
(4S)-4-amino-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-5-phenylpentanoic acid
CID 69782457
Hexan-2-yl 3-amino-2-benzoylbutanoate
CID 70158914
Octyl 3-amino-2-benzoylbutanoate
CID 70159513
2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid
CID 70190338
2-(4-Amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid;dihydroxy(oxo)titanium
CID 87919928
Dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
CID 88686546

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid (CID 56975569) is 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid is CC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid?
The InChIKey is MIGDXWXJXVTVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/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).
What are the key properties of 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid?
2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid has a molecular weight of 461.64 g/mol, XLogP of 5.92, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 56975569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).