2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid

C18H20N2O5 — CID 4256900

IUPAC2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)O)cc1OC
InChIInChI=1S/C18H20N2O5/c1-24-15-9-8-13(11-16(15)25-2)19-18(23)20-14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyISENOEPGABALTE-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.52
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid

2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 4256900) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID4256900
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)O)cc1OC
InChIInChI=1S/C18H20N2O5/c1-24-15-9-8-13(11-16(15)25-2)19-18(23)20-14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyISENOEPGABALTE-UHFFFAOYSA-N
XLogP2.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 4256900) is 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid is COc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is ISENOEPGABALTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-15-9-8-13(11-16(15)25-2)19-18(23)20-14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4256900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).