methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate

C10H11BrN2O5 — CID 171244531

IUPACmethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H11BrN2O5/c1-18-9(14)4-7(12)6-2-5(11)3-8(10(6)15)13(16)17/h2-3,7,15H,4,12H2,1H3/t7-/m0/s1
InChIKeyROCWXOPDWYMADR-ZETCQYMHSA-N
MW319.11 g/mol
LogP1.63
Rot. Bonds4

About methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate

methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate (PubChem CID 171244531) has the molecular formula C10H11BrN2O5 and a molecular weight of 319.11 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
PubChem CID171244531
Molecular FormulaC10H11BrN2O5
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Namemethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H11BrN2O5/c1-18-9(14)4-7(12)6-2-5(11)3-8(10(6)15)13(16)17/h2-3,7,15H,4,12H2,1H3/t7-/m0/s1
InChIKeyROCWXOPDWYMADR-ZETCQYMHSA-N
XLogP1.63
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate (CID 171244531) is methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate is COC(=O)C[C@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate?
The InChIKey is ROCWXOPDWYMADR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrN2O5/c1-18-9(14)4-7(12)6-2-5(11)3-8(10(6)15)13(16)17/h2-3,7,15H,4,12H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate?
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 319.11 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 171244531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).