2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid

C10H13NO4 — CID 66514515

IUPAC2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
SMILESN[C@H](CO)c1ccc(CC(=O)O)cc1O
InChIInChI=1S/C10H13NO4/c11-8(5-12)7-2-1-6(3-9(7)13)4-10(14)15/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m1/s1
InChIKeyWRXLGLRLLGWHGJ-MRVPVSSYSA-N
MW211.22 g/mol
LogP0.01
Rot. Bonds4

About 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid

2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid (PubChem CID 66514515) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
PubChem CID66514515
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
SMILESN[C@H](CO)c1ccc(CC(=O)O)cc1O
InChIInChI=1S/C10H13NO4/c11-8(5-12)7-2-1-6(3-9(7)13)4-10(14)15/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m1/s1
InChIKeyWRXLGLRLLGWHGJ-MRVPVSSYSA-N
XLogP0.01
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[3-[(1S)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl]acetic acid
CID 66514499
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid
CID 66515287
2-[(1R)-1-amino-2-hydroxyethyl]-5-phenylmethoxyphenol;hydrochloride
CID 171234127
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
CID 55274535
4-(1-amino-2-hydroxyethyl)-6-ethylbenzene-1,3-diol
CID 84774316
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
(3R)-3-amino-3-(2-hydroxy-4-sulfanylphenyl)propanoic acid
CID 131038262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid (CID 66514515) is 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid is N[C@H](CO)c1ccc(CC(=O)O)cc1O.
What is the InChIKey of 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid?
The InChIKey is WRXLGLRLLGWHGJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO4/c11-8(5-12)7-2-1-6(3-9(7)13)4-10(14)15/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid?
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid is sourced from PubChem (CID 66514515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).