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

C13H17BrClNO5 — CID 171254623

IUPAC3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(Br)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C13H16BrNO5.ClH/c1-13(2,12(19)20-3)10(15)8-7(14)5-4-6(9(8)16)11(17)18;/h4-5,10,16H,15H2,1-3H3,(H,17,18);1H/t10-;/m1./s1
InChIKeyRQHLHRRASAEHQO-HNCPQSOCSA-N
MW382.64 g/mol
LogP2.47
Rot. Bonds4

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

3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171254623) has the molecular formula C13H17BrClNO5 and a molecular weight of 382.64 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171254623
Molecular FormulaC13H17BrClNO5
Molecular Weight382.64 g/mol
Exact Mass381.00
IUPAC Name3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(Br)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C13H16BrNO5.ClH/c1-13(2,12(19)20-3)10(15)8-7(14)5-4-6(9(8)16)11(17)18;/h4-5,10,16H,15H2,1-3H3,(H,17,18);1H/t10-;/m1./s1
InChIKeyRQHLHRRASAEHQO-HNCPQSOCSA-N
XLogP2.47
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 52.47
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-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
methyl (3R)-3-amino-3-(6-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256370
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
methyl (3S)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171253494
methyl (3R)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256838
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171259029
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256253
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
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]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171254623) is 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1c(Br)ccc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is RQHLHRRASAEHQO-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H16BrNO5.ClH/c1-13(2,12(19)20-3)10(15)8-7(14)5-4-6(9(8)16)11(17)18;/h4-5,10,16H,15H2,1-3H3,(H,17,18);1H/t10-;/m1./s1.
What are the key properties of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 382.64 g/mol, XLogP of 2.47, 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]-4-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171254623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).