3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid

C20H22N2O4 — CID 120538125

IUPAC3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
SMILESCNC(=O)c1cccc(CCC(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C20H22N2O4/c1-21-20(26)16-6-2-4-14(12-16)8-10-18(23)22-17-7-3-5-15(13-17)9-11-19(24)25/h2-7,12-13H,8-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyLRGFMKSTCDSHGZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.63
Rot. Bonds8

About 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid

3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid (PubChem CID 120538125) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
PubChem CID120538125
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
SMILESCNC(=O)c1cccc(CCC(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C20H22N2O4/c1-21-20(26)16-6-2-4-14(12-16)8-10-18(23)22-17-7-3-5-15(13-17)9-11-19(24)25/h2-7,12-13H,8-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyLRGFMKSTCDSHGZ-UHFFFAOYSA-N
XLogP2.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(4-methoxyphenyl)propanoylamino]-N-methylbenzamide
CID 17439563
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-[4-[2-(diethylamino)ethyl]anilino]-3-oxopropyl]-N-methylbenzamide
CID 119048341
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid (CID 120538125) is 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid is CNC(=O)c1cccc(CCC(=O)Nc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
The InChIKey is LRGFMKSTCDSHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-21-20(26)16-6-2-4-14(12-16)8-10-18(23)22-17-7-3-5-15(13-17)9-11-19(24)25/h2-7,12-13H,8-11H2,1H3,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 120538125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).