2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid

C11H14BrNO3 — CID 67025353

IUPAC2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-11(7-14,10(15)16)13-6-8-3-2-4-9(12)5-8/h2-5,13-14H,6-7H2,1H3,(H,15,16)
InChIKeyTZLLGHVSELJPND-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.37
Rot. Bonds5

About 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid

2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 67025353) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID67025353
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-11(7-14,10(15)16)13-6-8-3-2-4-9(12)5-8/h2-5,13-14H,6-7H2,1H3,(H,15,16)
InChIKeyTZLLGHVSELJPND-UHFFFAOYSA-N
XLogP1.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 44554248
2-[(3-bromophenyl)methylamino]-2-methylpropan-1-ol
CID 4715466
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
N-[(3-bromophenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331375
2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62820601
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134766
3-[(3-bromophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582736
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid (CID 67025353) is 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is TZLLGHVSELJPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-11(7-14,10(15)16)13-6-8-3-2-4-9(12)5-8/h2-5,13-14H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 288.14 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 67025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).