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

C21H23N3O5S — CID 18897042

IUPAC4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCC(=O)O)c2)cc1
InChIInChI=1S/C21H23N3O5S/c1-13(21(29)24-16-8-6-15(7-9-16)22-14(2)25)30-18-5-3-4-17(12-18)23-19(26)10-11-20(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,29)(H,27,28)
InChIKeyNGTCDGYBUMBJAQ-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.57
Rot. Bonds9

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

4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897042) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897042
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCC(=O)O)c2)cc1
InChIInChI=1S/C21H23N3O5S/c1-13(21(29)24-16-8-6-15(7-9-16)22-14(2)25)30-18-5-3-4-17(12-18)23-19(26)10-11-20(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,29)(H,27,28)
InChIKeyNGTCDGYBUMBJAQ-UHFFFAOYSA-N
XLogP3.57
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897016
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]butanamide
CID 18912418
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786254
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18901523

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18897042) is 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CC(=O)Nc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCC(=O)O)c2)cc1.
What is the InChIKey of 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is NGTCDGYBUMBJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-13(21(29)24-16-8-6-15(7-9-16)22-14(2)25)30-18-5-3-4-17(12-18)23-19(26)10-11-20(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 429.50 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).