(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid

C12H14BrNO4 — CID 119244111

IUPAC(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)17)14-11(15)6-8-5-9(13)3-4-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyDQXNLCPYTOYHEV-SSDOTTSWSA-N
MW316.15 g/mol
LogP1.59
Rot. Bonds5

About (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid

(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid (PubChem CID 119244111) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
PubChem CID119244111
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)17)14-11(15)6-8-5-9(13)3-4-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyDQXNLCPYTOYHEV-SSDOTTSWSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
2-[[2-(3-ethyl-4-methoxyphenyl)acetyl]amino]propanoic acid
CID 112513636
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 28560333
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256091

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid (CID 119244111) is (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid is COc1ccc(Br)cc1CC(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
The InChIKey is DQXNLCPYTOYHEV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(12(16)17)14-11(15)6-8-5-9(13)3-4-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119244111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).