3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid

C14H17BrFNO4 — CID 120532266

IUPAC3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C14H17BrFNO4/c1-14(8-21-2,7-13(19)20)17-12(18)6-9-3-4-10(15)11(16)5-9/h3-5H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGHVQGHRLNCFYRQ-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.13
Rot. Bonds7

About 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid

3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 120532266) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid
PubChem CID120532266
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Name3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C14H17BrFNO4/c1-14(8-21-2,7-13(19)20)17-12(18)6-9-3-4-10(15)11(16)5-9/h3-5H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGHVQGHRLNCFYRQ-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64671122
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
2-(4-bromo-3-fluorophenyl)-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
CID 97240175
4-methoxy-3-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 120532234
3-(butanoylamino)-4-methoxy-3-methylbutanoic acid
CID 115910326
7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
CID 120524041
3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120688689
4-methoxy-3-methyl-3-[(2-quinolin-8-ylacetyl)amino]butanoic acid
CID 120532391
2-[[2-(4-bromo-3-fluorophenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516212
2-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43393255
3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532186
N-(1-chloro-2-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 114303730

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid (CID 120532266) is 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is GHVQGHRLNCFYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-14(8-21-2,7-13(19)20)17-12(18)6-9-3-4-10(15)11(16)5-9/h3-5H,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid?
3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 362.20 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 120532266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).