5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid

C14H18BrNO3 — CID 82854620

IUPAC5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10(4-2-7-14(18)19)16-13(17)9-11-5-3-6-12(15)8-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZTSTWQQRZLIHMX-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.75
Rot. Bonds7

About 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid

5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid (PubChem CID 82854620) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
PubChem CID82854620
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10(4-2-7-14(18)19)16-13(17)9-11-5-3-6-12(15)8-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZTSTWQQRZLIHMX-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 82854339
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011
N-[(2R)-1-aminopropan-2-yl]-2-(3-bromophenyl)acetamide
CID 104873054
5-[[2-(4-chlorophenyl)acetyl]amino]hexanoic acid
CID 82855203
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820705
5-[[2-(2,3-difluorophenyl)acetyl]amino]hexanoic acid
CID 82855066
5-[[2-[2-(aminomethyl)phenyl]acetyl]amino]hexanoic acid
CID 82845827
N-(1-amino-3-methylbutan-2-yl)-2-(3-bromophenyl)acetamide
CID 65192905
2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212516

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid?
The IUPAC name of 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid (CID 82854620) is 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)Cc1cccc(Br)c1.
What is the InChIKey of 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid?
The InChIKey is ZTSTWQQRZLIHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(4-2-7-14(18)19)16-13(17)9-11-5-3-6-12(15)8-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid?
5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 82854620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).