(4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate

C22H20N2O5 — CID 175328976

IUPAC(4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate
SMILESNC(=O)c1ccc(O)cc1C(c1ccccc1)C(N)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C22H20N2O5/c23-20(22(28)29-16-9-6-14(25)7-10-16)19(13-4-2-1-3-5-13)18-12-15(26)8-11-17(18)21(24)27/h1-12,19-20,25-26H,23H2,(H2,24,27)
InChIKeyBDOKVNYBSKUBFV-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.26
Rot. Bonds6

About (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate

(4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate (PubChem CID 175328976) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate
PubChem CID175328976
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate
SMILESNC(=O)c1ccc(O)cc1C(c1ccccc1)C(N)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C22H20N2O5/c23-20(22(28)29-16-9-6-14(25)7-10-16)19(13-4-2-1-3-5-13)18-12-15(26)8-11-17(18)21(24)27/h1-12,19-20,25-26H,23H2,(H2,24,27)
InChIKeyBDOKVNYBSKUBFV-UHFFFAOYSA-N
XLogP2.26
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid
CID 91613691
2-Amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoic acid
CID 16004788
Benzyl 2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate
CID 16004796
2-Amino-3-[3-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoic acid
CID 16004829
2-Amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid
CID 21183259
2-Amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid
CID 21327035
(4-Carbamoyl-3-phenylphenyl) 2-cyclohexylacetate
CID 58048797
O-[4-(Hydroxycarbamoyl)phenyl]-L-tyrosine
CID 59838532
benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate
CID 59838533
2-[2-(1-Amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid
CID 68969053
2-[2-[1-Amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid
CID 68972461
(2S)-2-amino-3-(4-hydroxy-2-phenoxycarbonylphenyl)propanoic acid
CID 69032825

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate?
The IUPAC name of (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate (CID 175328976) is (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate?
The canonical SMILES for (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate is NC(=O)c1ccc(O)cc1C(c1ccccc1)C(N)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate?
The InChIKey is BDOKVNYBSKUBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c23-20(22(28)29-16-9-6-14(25)7-10-16)19(13-4-2-1-3-5-13)18-12-15(26)8-11-17(18)21(24)27/h1-12,19-20,25-26H,23H2,(H2,24,27).
What are the key properties of (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate?
(4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate has a molecular weight of 392.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-amino-3-(2-carbamoyl-5-hydroxyphenyl)-3-phenylpropanoate is sourced from PubChem (CID 175328976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).