(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

C13H15NO6 — CID 154430597

IUPAC(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)N(C(C)=O)[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H15NO6/c1-7(15)14(8(2)16)10(13(19)20)5-9-3-4-11(17)12(18)6-9/h3-4,6,10,17-18H,5H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyBOXFXFJSCCPGPJ-JTQLQIEISA-N
MW281.26 g/mol
LogP0.49
Rot. Bonds4

About (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 154430597) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID154430597
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)N(C(C)=O)[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H15NO6/c1-7(15)14(8(2)16)10(13(19)20)5-9-3-4-11(17)12(18)6-9/h3-4,6,10,17-18H,5H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyBOXFXFJSCCPGPJ-JTQLQIEISA-N
XLogP0.49
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (CID 154430597) is (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is CC(=O)N(C(C)=O)[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is BOXFXFJSCCPGPJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO6/c1-7(15)14(8(2)16)10(13(19)20)5-9-3-4-11(17)12(18)6-9/h3-4,6,10,17-18H,5H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 154430597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).