2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid

C13H17BrN2O3 — CID 81359901

IUPAC2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
SMILESCC(=O)NC(CN[C@@H](C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(10-3-5-11(14)6-4-10)15-7-12(13(18)19)16-9(2)17/h3-6,8,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)/t8-,12?/m0/s1
InChIKeyXIJYTVPIENUFIL-KBPLZSHQSA-N
MW329.19 g/mol
LogP1.69
Rot. Bonds6

About 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid

2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid (PubChem CID 81359901) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
PubChem CID81359901
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
SMILESCC(=O)NC(CN[C@@H](C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(10-3-5-11(14)6-4-10)15-7-12(13(18)19)16-9(2)17/h3-6,8,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)/t8-,12?/m0/s1
InChIKeyXIJYTVPIENUFIL-KBPLZSHQSA-N
XLogP1.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81410723
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
2-acetamido-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propanoic acid
CID 81365356
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
(2S)-2-acetamido-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide
CID 94033059
2-acetamido-3-[[(1R)-1-(2-methylphenyl)ethyl]amino]propanoic acid
CID 81374965
2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid
CID 114286336
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 81387678

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid (CID 81359901) is 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid is CC(=O)NC(CN[C@@H](C)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid?
The InChIKey is XIJYTVPIENUFIL-KBPLZSHQSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(10-3-5-11(14)6-4-10)15-7-12(13(18)19)16-9(2)17/h3-6,8,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)/t8-,12?/m0/s1.
What are the key properties of 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid?
2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81359901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).