(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid

C14H17N3O4 — CID 175725450

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid
SMILESCCc1cn(N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)cn1
InChIInChI=1S/C14H17N3O4/c1-2-10-7-17(8-15-10)16-11(14(20)21)5-9-3-4-12(18)13(19)6-9/h3-4,6-8,11,16,18-19H,2,5H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyRDDVVQVYOMDMIG-NSHDSACASA-N
MW291.31 g/mol
LogP1.10
Rot. Bonds6

About (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid (PubChem CID 175725450) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid
PubChem CID175725450
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid
SMILESCCc1cn(N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)cn1
InChIInChI=1S/C14H17N3O4/c1-2-10-7-17(8-15-10)16-11(14(20)21)5-9-3-4-12(18)13(19)6-9/h3-4,6-8,11,16,18-19H,2,5H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyRDDVVQVYOMDMIG-NSHDSACASA-N
XLogP1.10
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(ethylsulfonylamino)propanoic acid
CID 61069877
(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)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
CID 142261383
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid (CID 175725450) is (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid is CCc1cn(N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)cn1.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid?
The InChIKey is RDDVVQVYOMDMIG-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-10-7-17(8-15-10)16-11(14(20)21)5-9-3-4-12(18)13(19)6-9/h3-4,6-8,11,16,18-19H,2,5H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid is sourced from PubChem (CID 175725450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).