(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid

C14H19NO6 — CID 103018424

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
SMILESCOC(C)(C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H19NO6/c1-14(2,21-3)13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyGSJGXYCRMFMNNA-VIFPVBQESA-N
MW297.31 g/mol
LogP0.63
Rot. Bonds6

About (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid (PubChem CID 103018424) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
PubChem CID103018424
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
SMILESCOC(C)(C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H19NO6/c1-14(2,21-3)13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyGSJGXYCRMFMNNA-VIFPVBQESA-N
XLogP0.63
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
CID 142261383
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
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(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
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid (CID 103018424) is (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid is COC(C)(C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid?
The InChIKey is GSJGXYCRMFMNNA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19NO6/c1-14(2,21-3)13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 103018424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).