5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid

C13H17NO5 — CID 171243556

IUPAC5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-13(2,12(18)19-3)10(14)7-4-5-9(15)8(6-7)11(16)17/h4-6,10,15H,14H2,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeyUCCVMZYAOIXREV-SNVBAGLBSA-N
MW267.28 g/mol
LogP1.29
Rot. Bonds4

About 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid

5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid (PubChem CID 171243556) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
PubChem CID171243556
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-13(2,12(18)19-3)10(14)7-4-5-9(15)8(6-7)11(16)17/h4-6,10,15H,14H2,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeyUCCVMZYAOIXREV-SNVBAGLBSA-N
XLogP1.29
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
5-[(1R)-1-amino-3-methoxy-3-oxopropyl]-2-hydroxybenzoic acid;hydrochloride
CID 171250288
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
CID 171251635
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244903

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid (CID 171243556) is 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid is COC(=O)C(C)(C)[C@H](N)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid?
The InChIKey is UCCVMZYAOIXREV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,12(18)19-3)10(14)7-4-5-9(15)8(6-7)11(16)17/h4-6,10,15H,14H2,1-3H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid?
5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 171243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).