3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid

C30H27N3O5 — CID 22268648

IUPAC3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)CC(Oc1ccccc1NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H27N3O5/c34-28(35)19-27(22-12-5-2-6-13-22)38-26-17-8-7-16-25(26)33-29(36)23-14-9-15-24(18-23)32-30(37)31-20-21-10-3-1-4-11-21/h1-18,27H,19-20H2,(H,33,36)(H,34,35)(H2,31,32,37)
InChIKeyONZGMSBVMHXMCQ-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.86
Rot. Bonds10

About 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid

3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid (PubChem CID 22268648) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
PubChem CID22268648
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)CC(Oc1ccccc1NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H27N3O5/c34-28(35)19-27(22-12-5-2-6-13-22)38-26-17-8-7-16-25(26)33-29(36)23-14-9-15-24(18-23)32-30(37)31-20-21-10-3-1-4-11-21/h1-18,27H,19-20H2,(H,33,36)(H,34,35)(H2,31,32,37)
InChIKeyONZGMSBVMHXMCQ-UHFFFAOYSA-N
XLogP5.86
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268393
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 22268453
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
CID 19076827
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 22268447
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
3-N-(2-propan-2-yloxyphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055227
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
3-N-benzyl-5-N-(2-propan-2-yloxyphenyl)pyridine-3,5-dicarboxamide
CID 109105054
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid (CID 22268648) is 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid is O=C(O)CC(Oc1ccccc1NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The InChIKey is ONZGMSBVMHXMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c34-28(35)19-27(22-12-5-2-6-13-22)38-26-17-8-7-16-25(26)33-29(36)23-14-9-15-24(18-23)32-30(37)31-20-21-10-3-1-4-11-21/h1-18,27H,19-20H2,(H,33,36)(H,34,35)(H2,31,32,37).
What are the key properties of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid has a molecular weight of 509.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22268648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).