4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C23H22N2O4S — CID 18897016

IUPAC4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H22N2O4S/c1-15(23(29)25-19-10-9-16-5-2-3-6-17(16)13-19)30-20-8-4-7-18(14-20)24-21(26)11-12-22(27)28/h2-10,13-15H,11-12H2,1H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyMSRHCHBJDDUQGK-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.76
Rot. Bonds8

About 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897016) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897016
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H22N2O4S/c1-15(23(29)25-19-10-9-16-5-2-3-6-17(16)13-19)30-20-8-4-7-18(14-20)24-21(26)11-12-22(27)28/h2-10,13-15H,11-12H2,1H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyMSRHCHBJDDUQGK-UHFFFAOYSA-N
XLogP4.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164
2,6-dimethoxy-N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907876
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
(2R)-2-(4-methylphenyl)sulfanyl-N-naphthalen-2-ylpropanamide
CID 126117082
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]butanamide
CID 18912418
N-(3-methylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905851
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786345

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18897016) is 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is MSRHCHBJDDUQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-15(23(29)25-19-10-9-16-5-2-3-6-17(16)13-19)30-20-8-4-7-18(14-20)24-21(26)11-12-22(27)28/h2-10,13-15H,11-12H2,1H3,(H,24,26)(H,25,29)(H,27,28).
What are the key properties of 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 422.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).