(2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid

C12H17NO5 — CID 66512756

IUPAC(2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid
SMILESCOc1c(C)c(OC)c(O)c([C@H](N)C(=O)O)c1C
InChIInChI=1S/C12H17NO5/c1-5-7(8(13)12(15)16)9(14)11(18-4)6(2)10(5)17-3/h8,14H,13H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyGJMGXZXGUUOFBM-QMMMGPOBSA-N
MW255.27 g/mol
LogP1.11
Rot. Bonds4

About (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid

(2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid (PubChem CID 66512756) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid
PubChem CID66512756
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid
SMILESCOc1c(C)c(OC)c(O)c([C@H](N)C(=O)O)c1C
InChIInChI=1S/C12H17NO5/c1-5-7(8(13)12(15)16)9(14)11(18-4)6(2)10(5)17-3/h8,14H,13H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyGJMGXZXGUUOFBM-QMMMGPOBSA-N
XLogP1.11
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid (CID 66512756) is (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid is COc1c(C)c(OC)c(O)c([C@H](N)C(=O)O)c1C.
What is the InChIKey of (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid?
The InChIKey is GJMGXZXGUUOFBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-7(8(13)12(15)16)9(14)11(18-4)6(2)10(5)17-3/h8,14H,13H2,1-4H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid?
(2S)-2-amino-2-(2-hydroxy-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid has a molecular weight of 255.27 g/mol, XLogP of 1.11, 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-3,5-dimethoxy-4,6-dimethylphenyl)acetic acid is sourced from PubChem (CID 66512756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).