(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid

C8H8ClNO3 — CID 101081990

IUPAC(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid
SMILESN[C@@](Cl)(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C8H8ClNO3/c9-8(10,7(12)13)5-2-1-3-6(11)4-5/h1-4,11H,10H2,(H,12,13)/t8-/m1/s1
InChIKeyRIFKFQCGBAOHNH-MRVPVSSYSA-N
MW201.61 g/mol
LogP0.83
Rot. Bonds2

About (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid

(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid (PubChem CID 101081990) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid
PubChem CID101081990
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid
SMILESN[C@@](Cl)(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C8H8ClNO3/c9-8(10,7(12)13)5-2-1-3-6(11)4-5/h1-4,11H,10H2,(H,12,13)/t8-/m1/s1
InChIKeyRIFKFQCGBAOHNH-MRVPVSSYSA-N
XLogP0.83
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3,3,3-trifluoro-2-(3-hydroxyphenyl)propanoic acid
CID 131872454
2-amino-2-(3-hydroxyphenyl)butanoic acid
CID 21079809
2,2-difluoro-2-(3-hydroxyphenyl)acetyl chloride
CID 105459733
3,3-bis(3-hydroxyphenyl)pentanediamide
CID 142654567
benzene-1,3-diol;2,2,2-trifluoroacetic acid
CID 70611467
2-[formyl(methyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 63689636
2-acetamido-2-(3-hydroxyphenyl)propanoic acid
CID 63702146
2-cyclopropyl-2-(3-hydroxyphenyl)propanoic acid
CID 83833276
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
3-(3-aminopentan-3-yl)phenol
CID 23618552
3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
3-(2-amino-1,1-difluoro-2-methylpropyl)phenol
CID 105453347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid (CID 101081990) is (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid is N[C@@](Cl)(C(=O)O)c1cccc(O)c1.
What is the InChIKey of (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid?
The InChIKey is RIFKFQCGBAOHNH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-8(10,7(12)13)5-2-1-3-6(11)4-5/h1-4,11H,10H2,(H,12,13)/t8-/m1/s1.
What are the key properties of (2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid?
(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid has a molecular weight of 201.61 g/mol, XLogP of 0.83, 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-chloro-2-(3-hydroxyphenyl)acetic acid is sourced from PubChem (CID 101081990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).