(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid

C13H18N2O5 — CID 62638802

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
SMILESCNC(C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-7(14-2)12(18)15-9(13(19)20)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,14,16-17H,5H2,1-2H3,(H,15,18)(H,19,20)/t7?,9-/m0/s1
InChIKeyMMRNFHWSKVZITL-NETXQHHPSA-N
MW282.30 g/mol
LogP-0.18
Rot. Bonds6

About (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid (PubChem CID 62638802) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
PubChem CID62638802
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
SMILESCNC(C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-7(14-2)12(18)15-9(13(19)20)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,14,16-17H,5H2,1-2H3,(H,15,18)(H,19,20)/t7?,9-/m0/s1
InChIKeyMMRNFHWSKVZITL-NETXQHHPSA-N
XLogP-0.18
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
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

3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(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
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(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)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
(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
(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 88752991

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid (CID 62638802) is (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid is CNC(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-(methylamino)propanoylamino]propanoic acid?
The InChIKey is MMRNFHWSKVZITL-NETXQHHPSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(14-2)12(18)15-9(13(19)20)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,14,16-17H,5H2,1-2H3,(H,15,18)(H,19,20)/t7?,9-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 62638802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).