3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane

C15H23NO6 — CID 142261383

IUPAC3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CNC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H11NO5.C5H12O/c12-5-11-7(10(15)16)3-6-1-2-8(13)9(14)4-6;1-5(2,3)6-4/h1-2,4-5,7,13-14H,3H2,(H,11,12)(H,15,16);1-4H3
InChIKeyBYXNIDVBHLWIPV-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.27
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane

3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane (PubChem CID 142261383) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
PubChem CID142261383
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CNC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H11NO5.C5H12O/c12-5-11-7(10(15)16)3-6-1-2-8(13)9(14)4-6;1-5(2,3)6-4/h1-2,4-5,7,13-14H,3H2,(H,11,12)(H,15,16);1-4H3
InChIKeyBYXNIDVBHLWIPV-UHFFFAOYSA-N
XLogP1.27
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane (CID 142261383) is 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane is COC(C)(C)C.O=CNC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane?
The InChIKey is BYXNIDVBHLWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C5H12O/c12-5-11-7(10(15)16)3-6-1-2-8(13)9(14)4-6;1-5(2,3)6-4/h1-2,4-5,7,13-14H,3H2,(H,11,12)(H,15,16);1-4H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane?
3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane has a molecular weight of 313.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane is sourced from PubChem (CID 142261383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).