(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

C18H24N2O6 — CID 157487068

IUPAC(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
SMILESNc1ccc(C[C@H](N)C(=O)O)cc1.O=C(O)C(O)Cc1ccc(O)cc1.[H][2H]
InChIInChI=1S/C9H12N2O2.C9H10O4.H2/c2*10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1-4,8,10-11H,5H2,(H,12,13);1H/t8-;;/m0../s1/i;;1+1
InChIKeyBWVOQDRWYAEVDM-IGTPDLKTSA-N
MW365.40 g/mol
LogP0.85
Rot. Bonds6

About (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 157487068) has the molecular formula C18H24N2O6 and a molecular weight of 365.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
PubChem CID157487068
Molecular FormulaC18H24N2O6
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
SMILESNc1ccc(C[C@H](N)C(=O)O)cc1.O=C(O)C(O)Cc1ccc(O)cc1.[H][2H]
InChIInChI=1S/C9H12N2O2.C9H10O4.H2/c2*10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1-4,8,10-11H,5H2,(H,12,13);1H/t8-;;/m0../s1/i;;1+1
InChIKeyBWVOQDRWYAEVDM-IGTPDLKTSA-N
XLogP0.85
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
CID 121320325
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid (CID 157487068) is (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid is Nc1ccc(C[C@H](N)C(=O)O)cc1.O=C(O)C(O)Cc1ccc(O)cc1.[H][2H].
What is the InChIKey of (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is BWVOQDRWYAEVDM-IGTPDLKTSA-N. The full InChI is InChI=1S/C9H12N2O2.C9H10O4.H2/c2*10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1-4,8,10-11H,5H2,(H,12,13);1H/t8-;;/m0../s1/i;;1+1.
What are the key properties of (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 365.40 g/mol, XLogP of 0.85, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-aminophenyl)propanoic acid;deuterium monohydride;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 157487068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).