2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid

C13H18BrNO4 — CID 65057140

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(C)C)cc(Br)c1O
InChIInChI=1S/C13H18BrNO4/c1-8(2)15(7-12(16)17)6-9-4-10(14)13(18)11(5-9)19-3/h4-5,8,18H,6-7H2,1-3H3,(H,16,17)
InChIKeyZYXBOLRKAZQQFG-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.46
Rot. Bonds6

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 65057140) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID65057140
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(C)C)cc(Br)c1O
InChIInChI=1S/C13H18BrNO4/c1-8(2)15(7-12(16)17)6-9-4-10(14)13(18)11(5-9)19-3/h4-5,8,18H,6-7H2,1-3H3,(H,16,17)
InChIKeyZYXBOLRKAZQQFG-UHFFFAOYSA-N
XLogP2.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982114
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043863
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-bromo-6-methoxy-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenol
CID 82966035
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
CID 65058326
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-bromo-6-methoxy-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenol
CID 82982146
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043970

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid (CID 65057140) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid is COc1cc(CN(CC(=O)O)C(C)C)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is ZYXBOLRKAZQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-8(2)15(7-12(16)17)6-9-4-10(14)13(18)11(5-9)19-3/h4-5,8,18H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 332.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).