3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

C23H21N3O6S — CID 22268403

IUPAC3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESNC(=O)Nc1ccc(C(=O)Nc2ccccc2S(=O)(=O)C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O6S/c24-23(30)25-17-12-10-16(11-13-17)22(29)26-18-8-4-5-9-19(18)33(31,32)20(14-21(27)28)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,26,29)(H,27,28)(H3,24,25,30)
InChIKeyMXKWNSBTNSXAOL-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.42
Rot. Bonds8

About 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 22268403) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
PubChem CID22268403
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESNC(=O)Nc1ccc(C(=O)Nc2ccccc2S(=O)(=O)C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O6S/c24-23(30)25-17-12-10-16(11-13-17)22(29)26-18-8-4-5-9-19(18)33(31,32)20(14-21(27)28)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,26,29)(H,27,28)(H3,24,25,30)
InChIKeyMXKWNSBTNSXAOL-UHFFFAOYSA-N
XLogP3.42
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351412
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268393
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
CID 22268602
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268677
N-[3-[4-(carbamoylamino)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55527938
4-(carbamoylamino)-N-[2-(4-chlorophenyl)-1-phenylethyl]benzamide
CID 55976674
4-(carbamoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 26013431
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10181425
N-(2-benzamidophenyl)-4-(benzenesulfonylmethyl)benzamide
CID 55934258
2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzamide
CID 17119515

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (CID 22268403) is 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is NC(=O)Nc1ccc(C(=O)Nc2ccccc2S(=O)(=O)C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is MXKWNSBTNSXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c24-23(30)25-17-12-10-16(11-13-17)22(29)26-18-8-4-5-9-19(18)33(31,32)20(14-21(27)28)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,26,29)(H,27,28)(H3,24,25,30).
What are the key properties of 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid has a molecular weight of 467.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 22268403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).