3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid

C12H16BrNO3 — CID 113436567

IUPAC3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESC[C@@H](NCC(C)(O)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c1-8(9-3-5-10(13)6-4-9)14-7-12(2,17)11(15)16/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)/t8-,12?/m1/s1
InChIKeyPQNGDLHHZNUVNG-SZSXPDSJSA-N
MW302.17 g/mol
LogP1.94
Rot. Bonds5

About 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 113436567) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID113436567
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESC[C@@H](NCC(C)(O)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c1-8(9-3-5-10(13)6-4-9)14-7-12(2,17)11(15)16/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)/t8-,12?/m1/s1
InChIKeyPQNGDLHHZNUVNG-SZSXPDSJSA-N
XLogP1.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 104930502
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-tert-butylacetamide
CID 81359238
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid
CID 122040930
2,2-dimethyl-3-[1-(4-methylphenyl)ethylamino]propanoic acid
CID 79624776
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 113436567) is 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid is C[C@@H](NCC(C)(O)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is PQNGDLHHZNUVNG-SZSXPDSJSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(9-3-5-10(13)6-4-9)14-7-12(2,17)11(15)16/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)/t8-,12?/m1/s1.
What are the key properties of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 302.17 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 113436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).