sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate

C17H16NNaO6 — CID 23682243

IUPACsodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate
SMILESO=C(Cc1ccccc1)N[C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1.[Na+]
InChIInChI=1S/C17H17NO6.Na/c19-12-7-6-11(9-13(12)20)16(22)15(17(23)24)18-14(21)8-10-4-2-1-3-5-10;/h1-7,9,15-16,19-20,22H,8H2,(H,18,21)(H,23,24);/q;+1/p-1/t15-,16+;/m0./s1
InChIKeyQTWGWTDLZXHBFG-IDVLALEDSA-M
MW353.31 g/mol
LogP-3.39
Rot. Bonds6

About sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate

sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 23682243) has the molecular formula C17H16NNaO6 and a molecular weight of 353.31 g/mol. Its IUPAC name is sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Namesodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate
PubChem CID23682243
Molecular FormulaC17H16NNaO6
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Namesodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate
SMILESO=C(Cc1ccccc1)N[C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1.[Na+]
InChIInChI=1S/C17H17NO6.Na/c19-12-7-6-11(9-13(12)20)16(22)15(17(23)24)18-14(21)8-10-4-2-1-3-5-10;/h1-7,9,15-16,19-20,22H,8H2,(H,18,21)(H,23,24);/q;+1/p-1/t15-,16+;/m0./s1
InChIKeyQTWGWTDLZXHBFG-IDVLALEDSA-M
XLogP-3.39
TPSA129.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 5-3.39
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

(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 6938834
sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate
CID 44725843
3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate
CID 4610151
(2S)-3-hydroxy-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
CID 54231221
3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 3111059
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
CID 176955943
(2R,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 6999032
2-(3,4-dihydroxyphenyl)-N-(1-phenylethyl)acetamide
CID 113199018
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
N-[1-(3,4-dimethoxyphenyl)-1-hydroxybutan-2-yl]-2-phenylacetamide
CID 134990650
2-phenyl-N-(2,2,2-tribromo-1-hydroxyethyl)acetamide
CID 117066138

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate (CID 23682243) is sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate is O=C(Cc1ccccc1)N[C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1.[Na+].
What is the InChIKey of sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is QTWGWTDLZXHBFG-IDVLALEDSA-M. The full InChI is InChI=1S/C17H17NO6.Na/c19-12-7-6-11(9-13(12)20)16(22)15(17(23)24)18-14(21)8-10-4-2-1-3-5-10;/h1-7,9,15-16,19-20,22H,8H2,(H,18,21)(H,23,24);/q;+1/p-1/t15-,16+;/m0./s1.
What are the key properties of sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate?
sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 353.31 g/mol, XLogP of -3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 23682243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).