(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine

C25H29N3O4 — CID 67737535

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
SMILESCCN1c2ccccc2N(CC)c2ccccc21.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C16H18N2.C9H11NO4/c1-3-17-13-9-5-7-11-15(13)18(4-2)16-12-8-6-10-14(16)17;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h5-12H,3-4H2,1-2H3;1-2,4,6,11-12H,3,10H2,(H,13,14)/t;6-/m.0/s1
InChIKeyNRSURQMFJUVTGO-ZCMDIHMWSA-N
MW435.52 g/mol
LogP4.37
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine (PubChem CID 67737535) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
PubChem CID67737535
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
SMILESCCN1c2ccccc2N(CC)c2ccccc21.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C16H18N2.C9H11NO4/c1-3-17-13-9-5-7-11-15(13)18(4-2)16-12-8-6-10-14(16)17;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h5-12H,3-4H2,1-2H3;1-2,4,6,11-12H,3,10H2,(H,13,14)/t;6-/m.0/s1
InChIKeyNRSURQMFJUVTGO-ZCMDIHMWSA-N
XLogP4.37
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.37
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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
CID 174617851
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine (CID 67737535) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine is CCN1c2ccccc2N(CC)c2ccccc21.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine?
The InChIKey is NRSURQMFJUVTGO-ZCMDIHMWSA-N. The full InChI is InChI=1S/C16H18N2.C9H11NO4/c1-3-17-13-9-5-7-11-15(13)18(4-2)16-12-8-6-10-14(16)17;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h5-12H,3-4H2,1-2H3;1-2,4,6,11-12H,3,10H2,(H,13,14)/t;6-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine has a molecular weight of 435.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine is sourced from PubChem (CID 67737535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).