(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid

C8H7Cl2NO3 — CID 66512891

IUPAC(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1c(O)cc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO3/c9-3-1-4(10)6(5(12)2-3)7(11)8(13)14/h1-2,7,12H,11H2,(H,13,14)/t7-/m0/s1
InChIKeyTXSKHAANYLMCCA-ZETCQYMHSA-N
MW236.05 g/mol
LogP1.78
Rot. Bonds2

About (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid

(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid (PubChem CID 66512891) has the molecular formula C8H7Cl2NO3 and a molecular weight of 236.05 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid
PubChem CID66512891
Molecular FormulaC8H7Cl2NO3
Molecular Weight236.05 g/mol
Exact Mass234.98
IUPAC Name(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1c(O)cc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO3/c9-3-1-4(10)6(5(12)2-3)7(11)8(13)14/h1-2,7,12H,11H2,(H,13,14)/t7-/m0/s1
InChIKeyTXSKHAANYLMCCA-ZETCQYMHSA-N
XLogP1.78
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2-chloro-6-hydroxy-4-methylphenyl)acetic acid
CID 84784304
methyl (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetate;hydrochloride
CID 171211605
(2S)-2-amino-2-(4-chloro-2-hydroxyphenyl)acetic acid
CID 66510595
2-amino-2-(3,5-dichloro-2-fluorophenyl)acetic acid
CID 77129186
2-[(1S,2R)-1-amino-2-hydroxypropyl]-3,5-dichlorophenol
CID 131173726
(2S)-2-amino-2-(2,6-dichlorophenyl)acetic acid;hydrochloride
CID 162344171
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
2-amino-2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 84783100
3,5-dichloro-2-(1-hydroxyethyl)phenol
CID 130032494
2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid
CID 117377798
2-amino-2-(4-chloro-5-fluoro-2-hydroxyphenyl)acetic acid
CID 77128675
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dichlorophenol
CID 131582381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid (CID 66512891) is (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid is N[C@H](C(=O)O)c1c(O)cc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid?
The InChIKey is TXSKHAANYLMCCA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7Cl2NO3/c9-3-1-4(10)6(5(12)2-3)7(11)8(13)14/h1-2,7,12H,11H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid?
(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid has a molecular weight of 236.05 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid is sourced from PubChem (CID 66512891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).