(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid

C10H13NO5 — CID 66513076

IUPAC(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
SMILESCOc1cc(O)c([C@H](N)C(=O)O)c(OC)c1
InChIInChI=1S/C10H13NO5/c1-15-5-3-6(12)8(7(4-5)16-2)9(11)10(13)14/h3-4,9,12H,11H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyLCACFAKRPUZAHU-VIFPVBQESA-N
MW227.22 g/mol
LogP0.49
Rot. Bonds4

About (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid

(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid (PubChem CID 66513076) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
PubChem CID66513076
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
SMILESCOc1cc(O)c([C@H](N)C(=O)O)c(OC)c1
InChIInChI=1S/C10H13NO5/c1-15-5-3-6(12)8(7(4-5)16-2)9(11)10(13)14/h3-4,9,12H,11H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyLCACFAKRPUZAHU-VIFPVBQESA-N
XLogP0.49
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
1-(2-hydroxy-4,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-2-one
CID 70289976
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
CID 171312435
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid (CID 66513076) is (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid is COc1cc(O)c([C@H](N)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid?
The InChIKey is LCACFAKRPUZAHU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO5/c1-15-5-3-6(12)8(7(4-5)16-2)9(11)10(13)14/h3-4,9,12H,11H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid?
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid has a molecular weight of 227.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 66513076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).