(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid

C14H18BrNO4 — CID 103926914

IUPAC(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)12(13(18)19)16-11(17)8-20-10-6-4-5-9(15)7-10/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyBAMVTBXLBCFWPN-LBPRGKRZSA-N
MW344.21 g/mol
LogP2.44
Rot. Bonds5

About (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103926914) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103926914
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)12(13(18)19)16-11(17)8-20-10-6-4-5-9(15)7-10/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyBAMVTBXLBCFWPN-LBPRGKRZSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467655
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
2-(3-bromophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103940873
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
2-(3-bromophenoxy)-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]acetamide
CID 42280281
2-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782426
2-(3-bromophenoxy)-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 7948924
2-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110128
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid (CID 103926914) is (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)COc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is BAMVTBXLBCFWPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)12(13(18)19)16-11(17)8-20-10-6-4-5-9(15)7-10/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).