2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid

C23H24N2O6 — CID 154287399

IUPAC2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
SMILESCCOC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)(NC(C)=O)C(=O)O
InChIInChI=1S/C23H24N2O6/c1-3-30-22(29)23(21(27)28,25-15(2)26)12-17-13-24-20-10-9-18(11-19(17)20)31-14-16-7-5-4-6-8-16/h4-11,13,24H,3,12,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGZXJKUHBWTXJFX-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.81
Rot. Bonds9

About 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid

2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid (PubChem CID 154287399) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
PubChem CID154287399
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
SMILESCCOC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)(NC(C)=O)C(=O)O
InChIInChI=1S/C23H24N2O6/c1-3-30-22(29)23(21(27)28,25-15(2)26)12-17-13-24-20-10-9-18(11-19(17)20)31-14-16-7-5-4-6-8-16/h4-11,13,24H,3,12,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGZXJKUHBWTXJFX-UHFFFAOYSA-N
XLogP2.81
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
2-methyl-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 15137731
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
CID 19372353
methyl 2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946338
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
3-(3-methylbut-2-enyl)-5-phenylmethoxy-1H-indole
CID 10935197
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid?
The IUPAC name of 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid (CID 154287399) is 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid is CCOC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid?
The InChIKey is GZXJKUHBWTXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-30-22(29)23(21(27)28,25-15(2)26)12-17-13-24-20-10-9-18(11-19(17)20)31-14-16-7-5-4-6-8-16/h4-11,13,24H,3,12,14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid?
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid has a molecular weight of 424.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 154287399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).