3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid

C22H22N2O5S — CID 22170993

IUPAC3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)
InChIKeyVMYREBYTVVSDDK-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.32
Rot. Bonds9

About 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid

3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid (PubChem CID 22170993) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
PubChem CID22170993
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)
InChIKeyVMYREBYTVVSDDK-UHFFFAOYSA-N
XLogP2.32
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9867157
(2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]formamido}propanoic acid
CID 23636255
(S)-4-((S)-1-Carboxy-2-phenyl-ethylcarbamoyl)-4-(naphthalene-2-sulfonylamino)-butyric acid
CID 44350550
4-[4-(Naphthalene-2-sulfonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 2437623
(S)-4-[(S)-2-(4-Guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-3-(naphthalene-2-sulfonylamino)-4-oxo-butyric acid
CID 44363283
(S)-2-[(S)-1-((S)-1-Methylcarbamoyl-2-phenyl-ethylcarbamoyl)-3-phenyl-propylamino]-4-(naphthalene-2-sulfonylamino)-butyric acid
CID 44349861
(3S,4S)-4-(naphthalen-2-ylsulfonylamino)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 44458050
(3S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 44284860
PhCH2SO2-Asp-CONH-CH2CH2Ph
CID 44284880
(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 10438797
(3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54381686
N-cyclohexyl-N~2~-methyl-N~2~-(naphthalen-2-ylsulfonyl)glycinamide
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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
The IUPAC name of 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid (CID 22170993) is 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1.
What is the InChIKey of 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
The InChIKey is VMYREBYTVVSDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26).
What are the key properties of 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid has a molecular weight of 426.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 22170993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).