(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal

C9H11NO4 — CID 22823514

IUPAC(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal
SMILESO=C[C@H](Cc1ccc(O)cc1)N(O)O
InChIInChI=1S/C9H11NO4/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-4,6,8,12-14H,5H2/t8-/m0/s1
InChIKeyYAPAYITZLNBAPB-QMMMGPOBSA-N
MW197.19 g/mol
LogP0.58
Rot. Bonds4

About (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal

(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal (PubChem CID 22823514) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal.

Molecular Properties

Compound Name(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal
PubChem CID22823514
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal
SMILESO=C[C@H](Cc1ccc(O)cc1)N(O)O
InChIInChI=1S/C9H11NO4/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-4,6,8,12-14H,5H2/t8-/m0/s1
InChIKeyYAPAYITZLNBAPB-QMMMGPOBSA-N
XLogP0.58
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-3-(4-hydroxyphenyl)propanal
CID 177035861
potassium;(2R)-2-amino-3-(4-hydroxyphenyl)propanal;methane;tritide
CID 159455971
2-(dimethylamino)-3-phenylpropanal
CID 19361863
N,N-bis[(4-hydroxyphenyl)methyl]formamide
CID 82254480
methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 140983317
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]propanamide
CID 90694268
(2S)-2-amino-N-formyl-3-(4-hydroxyphenyl)propanamide
CID 88879957
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal?
The IUPAC name of (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal (CID 22823514) is (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal.
What is the SMILES notation for (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal?
The canonical SMILES for (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal is O=C[C@H](Cc1ccc(O)cc1)N(O)O.
What is the InChIKey of (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal?
The InChIKey is YAPAYITZLNBAPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO4/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-4,6,8,12-14H,5H2/t8-/m0/s1.
What are the key properties of (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal?
(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal has a molecular weight of 197.19 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanal is sourced from PubChem (CID 22823514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).