(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate

C30H49NO5 — CID 57046642

IUPAC(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)OC(C)C)C(=O)c1ccccc1
InChIInChI=1S/C30H49NO5/c1-23(2)17-13-10-8-6-5-7-9-11-16-20-26(31)21-22-27(32)36-29(30(34)35-24(3)4)28(33)25-18-14-12-15-19-25/h12,14-15,18-19,23-24,26,29H,5-11,13,16-17,20-22,31H2,1-4H3
InChIKeyLUJHZPAKHKLLGS-UHFFFAOYSA-N
MW503.72 g/mol
LogP6.79
Rot. Bonds20

About (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate

(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate (PubChem CID 57046642) has the molecular formula C30H49NO5 and a molecular weight of 503.72 g/mol. Its IUPAC name is (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate.

Molecular Properties

Compound Name(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
PubChem CID57046642
Molecular FormulaC30H49NO5
Molecular Weight503.72 g/mol
Exact Mass503.36
IUPAC Name(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)OC(C)C)C(=O)c1ccccc1
InChIInChI=1S/C30H49NO5/c1-23(2)17-13-10-8-6-5-7-9-11-16-20-26(31)21-22-27(32)36-29(30(34)35-24(3)4)28(33)25-18-14-12-15-19-25/h12,14-15,18-19,23-24,26,29H,5-11,13,16-17,20-22,31H2,1-4H3
InChIKeyLUJHZPAKHKLLGS-UHFFFAOYSA-N
XLogP6.79
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 56.79
H-Bond Donors ≤ 51
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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Related Compounds

phenacyl (2S)-2-amino-3-methylbutanoate
CID 12373796
Diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate
CID 19075883
[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate
CID 22819181
tert-butyl (4S)-4-amino-2-(4-aminobutanoyloxy)-3-oxo-5-phenylpentanoate
CID 53839938
2-(4-Amino-16-methylheptadecanoyl)oxy-3-oxo-3-phenylpropanoic acid
CID 56975569
[2-(4-Amino-16-methylheptadecanoyl)oxyacetyl] benzoate
CID 57100243
cis-phenacyl (1R,2S)-2-aminocyclopentane-1-carboxylate
CID 59453929
7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
CID 67647397
7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
CID 67716264
Hexan-2-yl 3-amino-2-benzoylbutanoate
CID 70158914
Octyl 3-amino-2-benzoylbutanoate
CID 70159513
[1-[4-(2-Aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide
CID 70507560

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
The IUPAC name of (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate (CID 57046642) is (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate.
What is the SMILES notation for (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
The canonical SMILES for (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate is CC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)OC(C)C)C(=O)c1ccccc1.
What is the InChIKey of (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
The InChIKey is LUJHZPAKHKLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO5/c1-23(2)17-13-10-8-6-5-7-9-11-16-20-26(31)21-22-27(32)36-29(30(34)35-24(3)4)28(33)25-18-14-12-15-19-25/h12,14-15,18-19,23-24,26,29H,5-11,13,16-17,20-22,31H2,1-4H3.
What are the key properties of (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate has a molecular weight of 503.72 g/mol, XLogP of 6.79, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate is sourced from PubChem (CID 57046642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).