3-(4-carboxyoctanoylamino)benzoic acid

C16H21NO5 — CID 5221641

IUPAC3-(4-carboxyoctanoylamino)benzoic acid
SMILESCCCCC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-2-3-5-11(15(19)20)8-9-14(18)17-13-7-4-6-12(10-13)16(21)22/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyAQDOJCJKQPMHOY-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.99
Rot. Bonds9

About 3-(4-carboxyoctanoylamino)benzoic acid

3-(4-carboxyoctanoylamino)benzoic acid (PubChem CID 5221641) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(4-carboxyoctanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-carboxyoctanoylamino)benzoic acid
PubChem CID5221641
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-(4-carboxyoctanoylamino)benzoic acid
SMILESCCCCC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-2-3-5-11(15(19)20)8-9-14(18)17-13-7-4-6-12(10-13)16(21)22/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyAQDOJCJKQPMHOY-UHFFFAOYSA-N
XLogP2.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 45126619
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3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
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3-(5-bromopentanoylamino)benzoic acid
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N-[(2R)-butan-2-yl]-3-(hexanoylamino)benzamide
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3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446
3-[[2-(diethylsulfamoyl)acetyl]amino]benzoic acid
CID 119219576
3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid
CID 139811769
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-(heptanoylamino)benzamide
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3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyoctanoylamino)benzoic acid?
The IUPAC name of 3-(4-carboxyoctanoylamino)benzoic acid (CID 5221641) is 3-(4-carboxyoctanoylamino)benzoic acid.
What is the SMILES notation for 3-(4-carboxyoctanoylamino)benzoic acid?
The canonical SMILES for 3-(4-carboxyoctanoylamino)benzoic acid is CCCCC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-(4-carboxyoctanoylamino)benzoic acid?
The InChIKey is AQDOJCJKQPMHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-3-5-11(15(19)20)8-9-14(18)17-13-7-4-6-12(10-13)16(21)22/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 3-(4-carboxyoctanoylamino)benzoic acid?
3-(4-carboxyoctanoylamino)benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyoctanoylamino)benzoic acid is sourced from PubChem (CID 5221641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).