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

C12H16BrNO2 — CID 81359638

IUPAC3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN[C@H](C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-8(12(15)16)7-14-9(2)10-3-5-11(13)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m1/s1
InChIKeySGYRYUDLQADHMB-YGPZHTELSA-N
MW286.17 g/mol
LogP2.82
Rot. Bonds5

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

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid (PubChem CID 81359638) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
PubChem CID81359638
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN[C@H](C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-8(12(15)16)7-14-9(2)10-3-5-11(13)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m1/s1
InChIKeySGYRYUDLQADHMB-YGPZHTELSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81383114
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
1-[1-(4-bromophenyl)ethylamino]pentan-2-ol
CID 111755561
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]propanamide
CID 81359953
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid (CID 81359638) is 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid is CC(CN[C@H](C)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is SGYRYUDLQADHMB-YGPZHTELSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(12(15)16)7-14-9(2)10-3-5-11(13)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m1/s1.
What are the key properties of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 81359638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).