3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid

C13H16BrNO5 — CID 171258124

IUPAC3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C13H16BrNO5/c1-13(2,12(19)20-3)10(15)7-4-6(11(17)18)5-8(14)9(7)16/h4-5,10,16H,15H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyDCRKHSZMMHPFQV-JTQLQIEISA-N
MW346.18 g/mol
LogP2.05
Rot. Bonds4

About 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid

3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid (PubChem CID 171258124) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
PubChem CID171258124
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C13H16BrNO5/c1-13(2,12(19)20-3)10(15)7-4-6(11(17)18)5-8(14)9(7)16/h4-5,10,16H,15H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyDCRKHSZMMHPFQV-JTQLQIEISA-N
XLogP2.05
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.05
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

methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256604
methyl (3R)-3-amino-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244060
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256253
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171240283
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid (CID 171258124) is 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid is COC(=O)C(C)(C)[C@@H](N)c1cc(C(=O)O)cc(Br)c1O.
What is the InChIKey of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid?
The InChIKey is DCRKHSZMMHPFQV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-13(2,12(19)20-3)10(15)7-4-6(11(17)18)5-8(14)9(7)16/h4-5,10,16H,15H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid?
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid has a molecular weight of 346.18 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid is sourced from PubChem (CID 171258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).