[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium

C20H26N4O4 — CID 163179391

IUPAC[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](Cc1ccc(O)c(-c2cc(C[C@@H]([NH2+][CH2-])C(N)=O)ccc2O)c1)C(N)=O
InChIInChI=1S/C20H26N4O4/c1-23-15(19(21)27)9-11-3-5-17(25)13(7-11)14-8-12(4-6-18(14)26)10-16(24-2)20(22)28/h3-8,15-16,25-26H,1-2,9-10,23-24H2,(H2,21,27)(H2,22,28)/t15-,16+
InChIKeyYNCMPDFWEXXRRJ-IYBDPMFKSA-N
MW386.45 g/mol
LogP-1.73
Rot. Bonds9

About [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium

[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium (PubChem CID 163179391) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium.

Molecular Properties

Compound Name[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium
PubChem CID163179391
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](Cc1ccc(O)c(-c2cc(C[C@@H]([NH2+][CH2-])C(N)=O)ccc2O)c1)C(N)=O
InChIInChI=1S/C20H26N4O4/c1-23-15(19(21)27)9-11-3-5-17(25)13(7-11)14-8-12(4-6-18(14)26)10-16(24-2)20(22)28/h3-8,15-16,25-26H,1-2,9-10,23-24H2,(H2,21,27)(H2,22,28)/t15-,16+
InChIKeyYNCMPDFWEXXRRJ-IYBDPMFKSA-N
XLogP-1.73
TPSA159.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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2-amino-3-(4-hydroxy-3-methylphenyl)propanamide
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2-[3-[2-(bromomethyl)phenyl]-4-hydroxyphenyl]acetamide
CID 141201818
2-[3-[5-(1-amino-1-oxopropan-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanamide
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2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium?
The IUPAC name of [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium (CID 163179391) is [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium.
What is the SMILES notation for [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium?
The canonical SMILES for [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium is [CH2-][NH2+][C@@H](Cc1ccc(O)c(-c2cc(C[C@@H]([NH2+][CH2-])C(N)=O)ccc2O)c1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium?
The InChIKey is YNCMPDFWEXXRRJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-23-15(19(21)27)9-11-3-5-17(25)13(7-11)14-8-12(4-6-18(14)26)10-16(24-2)20(22)28/h3-8,15-16,25-26H,1-2,9-10,23-24H2,(H2,21,27)(H2,22,28)/t15-,16+.
What are the key properties of [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium?
[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium has a molecular weight of 386.45 g/mol, XLogP of -1.73, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium is sourced from PubChem (CID 163179391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).