methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate

C10H13BrN2O3 — CID 171253064

IUPACmethyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1c(Br)ccc(N)c1O
InChIInChI=1S/C10H13BrN2O3/c1-16-8(14)4-7(13)9-5(11)2-3-6(12)10(9)15/h2-3,7,15H,4,12-13H2,1H3/t7-/m0/s1
InChIKeyRUSISGINLBHTQT-ZETCQYMHSA-N
MW289.13 g/mol
LogP1.30
Rot. Bonds3

About methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate

methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate (PubChem CID 171253064) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
PubChem CID171253064
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Namemethyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1c(Br)ccc(N)c1O
InChIInChI=1S/C10H13BrN2O3/c1-16-8(14)4-7(13)9-5(11)2-3-6(12)10(9)15/h2-3,7,15H,4,12-13H2,1H3/t7-/m0/s1
InChIKeyRUSISGINLBHTQT-ZETCQYMHSA-N
XLogP1.30
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
CID 171256915
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
CID 171256416
6-amino-2-[(1R)-1-aminoethyl]-3-bromophenol;hydrochloride
CID 171256402
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964
2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
CID 171258179
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate (CID 171253064) is methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate is COC(=O)C[C@H](N)c1c(Br)ccc(N)c1O.
What is the InChIKey of methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate?
The InChIKey is RUSISGINLBHTQT-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-16-8(14)4-7(13)9-5(11)2-3-6(12)10(9)15/h2-3,7,15H,4,12-13H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate?
methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate has a molecular weight of 289.13 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 171253064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).