[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane

C14H22ClN2O5+ — CID 143522252

IUPAC[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
SMILESCC(C)([NH3+])C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.CCl
InChIInChI=1S/C13H18N2O5.CH3Cl/c1-13(2,14)12(20)15-8(11(18)19)5-7-3-4-9(16)10(17)6-7;1-2/h3-4,6,8,16-17H,5,14H2,1-2H3,(H,15,20)(H,18,19);1H3/p+1
InChIKeyKWTJSRMDYFYTAS-UHFFFAOYSA-O
MW333.79 g/mol
LogP0.09
Rot. Bonds5

About [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane

[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane (PubChem CID 143522252) has the molecular formula C14H22ClN2O5+ and a molecular weight of 333.79 g/mol. Its IUPAC name is [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane.

Molecular Properties

Compound Name[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
PubChem CID143522252
Molecular FormulaC14H22ClN2O5+
Molecular Weight333.79 g/mol
Exact Mass333.12
IUPAC Name[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
SMILESCC(C)([NH3+])C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.CCl
InChIInChI=1S/C13H18N2O5.CH3Cl/c1-13(2,14)12(20)15-8(11(18)19)5-7-3-4-9(16)10(17)6-7;1-2/h3-4,6,8,16-17H,5,14H2,1-2H3,(H,15,20)(H,18,19);1H3/p+1
InChIKeyKWTJSRMDYFYTAS-UHFFFAOYSA-O
XLogP0.09
TPSA134.50 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(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-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 104861187

Frequently Asked Questions

What is the IUPAC name of [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane?
The IUPAC name of [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane (CID 143522252) is [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane.
What is the SMILES notation for [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane?
The canonical SMILES for [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane is CC(C)([NH3+])C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.CCl.
What is the InChIKey of [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane?
The InChIKey is KWTJSRMDYFYTAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O5.CH3Cl/c1-13(2,14)12(20)15-8(11(18)19)5-7-3-4-9(16)10(17)6-7;1-2/h3-4,6,8,16-17H,5,14H2,1-2H3,(H,15,20)(H,18,19);1H3/p+1.
What are the key properties of [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane?
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane has a molecular weight of 333.79 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane is sourced from PubChem (CID 143522252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).