2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid

C12H15NO5 — CID 171258179

IUPAC2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
SMILESCOC(=O)C[C@@H](N)c1c(C(=O)O)ccc(C)c1O
InChIInChI=1S/C12H15NO5/c1-6-3-4-7(12(16)17)10(11(6)15)8(13)5-9(14)18-2/h3-4,8,15H,5,13H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyZCTZVOHVHDXXQT-MRVPVSSYSA-N
MW253.25 g/mol
LogP0.96
Rot. Bonds4

About 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid

2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid (PubChem CID 171258179) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
PubChem CID171258179
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
SMILESCOC(=O)C[C@@H](N)c1c(C(=O)O)ccc(C)c1O
InChIInChI=1S/C12H15NO5/c1-6-3-4-7(12(16)17)10(11(6)15)8(13)5-9(14)18-2/h3-4,8,15H,5,13H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyZCTZVOHVHDXXQT-MRVPVSSYSA-N
XLogP0.96
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.96
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-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
CID 171258221
methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
CID 171256915
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430
5-[(1R)-1-amino-3-methoxy-3-oxopropyl]-2-hydroxybenzoic acid;hydrochloride
CID 171250288
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254841
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
CID 171253064
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid?
The IUPAC name of 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid (CID 171258179) is 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid is COC(=O)C[C@@H](N)c1c(C(=O)O)ccc(C)c1O.
What is the InChIKey of 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid?
The InChIKey is ZCTZVOHVHDXXQT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6-3-4-7(12(16)17)10(11(6)15)8(13)5-9(14)18-2/h3-4,8,15H,5,13H2,1-2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid?
2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 171258179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).