ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate

C18H19NO6 — CID 129232233

IUPACethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H19NO6/c1-2-25-18(24)13(8-11-6-4-3-5-7-11)19-17(23)12-9-14(20)16(22)15(21)10-12/h3-7,9-10,13,20-22H,2,8H2,1H3,(H,19,23)/t13-/m0/s1
InChIKeyANXXLVZAXQEMEW-ZDUSSCGKSA-N
MW345.35 g/mol
LogP1.71
Rot. Bonds6

About ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate

ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate (PubChem CID 129232233) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
PubChem CID129232233
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H19NO6/c1-2-25-18(24)13(8-11-6-4-3-5-7-11)19-17(23)12-9-14(20)16(22)15(21)10-12/h3-7,9-10,13,20-22H,2,8H2,1H3,(H,19,23)/t13-/m0/s1
InChIKeyANXXLVZAXQEMEW-ZDUSSCGKSA-N
XLogP1.71
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate (CID 129232233) is ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate?
The InChIKey is ANXXLVZAXQEMEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-25-18(24)13(8-11-6-4-3-5-7-11)19-17(23)12-9-14(20)16(22)15(21)10-12/h3-7,9-10,13,20-22H,2,8H2,1H3,(H,19,23)/t13-/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate?
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate has a molecular weight of 345.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 129232233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).