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

C23H21N3O4S — CID 10181425

IUPAC3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
SMILESNC(=O)Nc1cccc(C(=O)Nc2ccccc2SC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C23H21N3O4S/c24-23(30)25-17-10-6-9-16(13-17)22(29)26-18-11-4-5-12-19(18)31-20(14-21(27)28)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,26,29)(H,27,28)(H3,24,25,30)
InChIKeyUPIIQPJUCRYWSB-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.74
Rot. Bonds8

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

3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid (PubChem CID 10181425) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
PubChem CID10181425
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
SMILESNC(=O)Nc1cccc(C(=O)Nc2ccccc2SC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C23H21N3O4S/c24-23(30)25-17-10-6-9-16(13-17)22(29)26-18-11-4-5-12-19(18)31-20(14-21(27)28)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,26,29)(H,27,28)(H3,24,25,30)
InChIKeyUPIIQPJUCRYWSB-UHFFFAOYSA-N
XLogP4.74
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10279857
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
3-(carbamoylamino)-N-(2-phenylphenyl)benzamide
CID 78767991
3-(carbamoylamino)-N-(2,2-diphenylethyl)benzamide
CID 26313248
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
3-(carbamoylamino)-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 78779505
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-bromobenzamide
CID 7670731
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(carbamoylamino)benzamide
CID 78839231
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10165219
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268648

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid (CID 10181425) is 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid is NC(=O)Nc1cccc(C(=O)Nc2ccccc2SC(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
The InChIKey is UPIIQPJUCRYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c24-23(30)25-17-10-6-9-16(13-17)22(29)26-18-11-4-5-12-19(18)31-20(14-21(27)28)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,26,29)(H,27,28)(H3,24,25,30).
What are the key properties of 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid has a molecular weight of 435.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 10181425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).