ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate

C18H20N2O5 — CID 69009769

IUPACethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)cc1O
InChIInChI=1S/C18H20N2O5/c1-2-25-17(23)15(10-12-6-4-3-5-7-12)20-18(24)19-14-9-8-13(21)11-16(14)22/h3-9,11,15,21-22H,2,10H2,1H3,(H2,19,20,24)
InChIKeySKPAHILNKDXWSG-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate

ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate (PubChem CID 69009769) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
PubChem CID69009769
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)cc1O
InChIInChI=1S/C18H20N2O5/c1-2-25-17(23)15(10-12-6-4-3-5-7-12)20-18(24)19-14-9-8-13(21)11-16(14)22/h3-9,11,15,21-22H,2,10H2,1H3,(H2,19,20,24)
InChIKeySKPAHILNKDXWSG-UHFFFAOYSA-N
XLogP2.39
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009368
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 158489629
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate (CID 69009769) is ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)cc1O.
What is the InChIKey of ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is SKPAHILNKDXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-25-17(23)15(10-12-6-4-3-5-7-12)20-18(24)19-14-9-8-13(21)11-16(14)22/h3-9,11,15,21-22H,2,10H2,1H3,(H2,19,20,24).
What are the key properties of ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 344.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 69009769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).