3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid

C23H26N2O7 — CID 54523917

IUPAC3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid
SMILESCCC(NC(C)=O)C(=O)NC(CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H26N2O7/c1-3-18(24-14(2)26)23(31)25-19(12-21(28)29)20(27)13-32-22(30)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,18-19H,3,11-13H2,1-2H3,(H,24,26)(H,25,31)(H,28,29)
InChIKeyYRTVBZLOMFGSOT-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.37
Rot. Bonds11

About 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid

3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid (PubChem CID 54523917) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid
PubChem CID54523917
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid
SMILESCCC(NC(C)=O)C(=O)NC(CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H26N2O7/c1-3-18(24-14(2)26)23(31)25-19(12-21(28)29)20(27)13-32-22(30)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,18-19H,3,11-13H2,1-2H3,(H,24,26)(H,25,31)(H,28,29)
InChIKeyYRTVBZLOMFGSOT-UHFFFAOYSA-N
XLogP1.37
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid with MolForge

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Related Compounds

4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54385817
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
CID 177382432
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625176
3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085404
5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54217667
[2-(4-acetamidoanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625330
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782738
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608
methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 54071052
4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene
CID 70102318

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid?
The IUPAC name of 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid (CID 54523917) is 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid.
What is the SMILES notation for 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid?
The canonical SMILES for 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid is CCC(NC(C)=O)C(=O)NC(CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12.
What is the InChIKey of 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid?
The InChIKey is YRTVBZLOMFGSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-3-18(24-14(2)26)23(31)25-19(12-21(28)29)20(27)13-32-22(30)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,18-19H,3,11-13H2,1-2H3,(H,24,26)(H,25,31)(H,28,29).
What are the key properties of 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid?
3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid has a molecular weight of 442.47 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid is sourced from PubChem (CID 54523917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).