3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid

C13H17NO5 — CID 61069314

IUPAC3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-7(2)12(17)14-9(13(18)19)5-8-3-4-10(15)11(16)6-8/h3-4,6-7,9,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyFIYNZPZSRUDPNP-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.87
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid

3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid (PubChem CID 61069314) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
PubChem CID61069314
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-7(2)12(17)14-9(13(18)19)5-8-3-4-10(15)11(16)6-8/h3-4,6-7,9,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyFIYNZPZSRUDPNP-UHFFFAOYSA-N
XLogP0.87
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 104861187
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid (CID 61069314) is 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid is CC(C)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid?
The InChIKey is FIYNZPZSRUDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(2)12(17)14-9(13(18)19)5-8-3-4-10(15)11(16)6-8/h3-4,6-7,9,15-16H,5H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid?
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid is sourced from PubChem (CID 61069314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).