(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid

C9H14AsNO7 — CID 87073128

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O=[As](O)(O)O
InChIInChI=1S/C9H11NO3.AsH3O4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2-1(3,4)5/h1-4,8,11H,5,10H2,(H,12,13);(H3,2,3,4,5)/t8-;/m0./s1
InChIKeyMPBRFTJVJJKEHZ-QRPNPIFTSA-N
MW323.13 g/mol
LogP-1.82
Rot. Bonds3

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid (PubChem CID 87073128) has the molecular formula C9H14AsNO7 and a molecular weight of 323.13 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid
PubChem CID87073128
Molecular FormulaC9H14AsNO7
Molecular Weight323.13 g/mol
Exact Mass323.00
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O=[As](O)(O)O
InChIInChI=1S/C9H11NO3.AsH3O4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2-1(3,4)5/h1-4,8,11H,5,10H2,(H,12,13);(H3,2,3,4,5)/t8-;/m0./s1
InChIKeyMPBRFTJVJJKEHZ-QRPNPIFTSA-N
XLogP-1.82
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.13
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(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
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid (CID 87073128) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid is N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=[As](O)(O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid?
The InChIKey is MPBRFTJVJJKEHZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO3.AsH3O4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2-1(3,4)5/h1-4,8,11H,5,10H2,(H,12,13);(H3,2,3,4,5)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid has a molecular weight of 323.13 g/mol, XLogP of -1.82, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid is sourced from PubChem (CID 87073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).