(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid

C10H13NO4 — CID 66512366

IUPAC(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid
SMILESCOc1cc(C)cc([C@H](N)C(=O)O)c1O
InChIInChI=1S/C10H13NO4/c1-5-3-6(8(11)10(13)14)9(12)7(4-5)15-2/h3-4,8,12H,11H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyBWNLRMPAYNDVAP-QMMMGPOBSA-N
MW211.22 g/mol
LogP0.79
Rot. Bonds3

About (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid

(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid (PubChem CID 66512366) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid
PubChem CID66512366
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid
SMILESCOc1cc(C)cc([C@H](N)C(=O)O)c1O
InChIInChI=1S/C10H13NO4/c1-5-3-6(8(11)10(13)14)9(12)7(4-5)15-2/h3-4,8,12H,11H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyBWNLRMPAYNDVAP-QMMMGPOBSA-N
XLogP0.79
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064
(2R)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 124634776
2-[(1S)-1-amino-2-hydroxyethyl]-6-methoxy-4-methylphenol
CID 55277238
2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid
CID 117408925
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
2-amino-2-(2-amino-3,5-dimethylphenyl)acetic acid
CID 55297245
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
2-amino-2-(3-chloro-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117403292
ethyl 2-amino-3-(2-hydroxy-3-methoxy-5-methylphenyl)propanoate
CID 170885808
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid (CID 66512366) is (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid is COc1cc(C)cc([C@H](N)C(=O)O)c1O.
What is the InChIKey of (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid?
The InChIKey is BWNLRMPAYNDVAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-3-6(8(11)10(13)14)9(12)7(4-5)15-2/h3-4,8,12H,11H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid?
(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid is sourced from PubChem (CID 66512366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).