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

C16H16BrNO5 — CID 88841213

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O=Cc1cccc(Br)c1O
InChIInChI=1S/C9H11NO3.C7H5BrO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;8-6-3-1-2-5(4-9)7(6)10/h1-4,8,11H,5,10H2,(H,12,13);1-4,10H/t8-;/m0./s1
InChIKeyXIEOKEQJLVJLCP-QRPNPIFTSA-N
MW382.21 g/mol
LogP2.31
Rot. Bonds4

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

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde (PubChem CID 88841213) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde
PubChem CID88841213
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O=Cc1cccc(Br)c1O
InChIInChI=1S/C9H11NO3.C7H5BrO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;8-6-3-1-2-5(4-9)7(6)10/h1-4,8,11H,5,10H2,(H,12,13);1-4,10H/t8-;/m0./s1
InChIKeyXIEOKEQJLVJLCP-QRPNPIFTSA-N
XLogP2.31
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
CID 81495580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde (CID 88841213) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde is N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=Cc1cccc(Br)c1O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde?
The InChIKey is XIEOKEQJLVJLCP-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO3.C7H5BrO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;8-6-3-1-2-5(4-9)7(6)10/h1-4,8,11H,5,10H2,(H,12,13);1-4,10H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde has a molecular weight of 382.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde is sourced from PubChem (CID 88841213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).