5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid

C14H18N2O5 — CID 61160490

IUPAC5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-2-3-4-11(15)12(17)16-10-6-8(13(18)19)5-9(7-10)14(20)21/h5-7,11H,2-4,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyTWZDDAFVJUVZKA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.54
Rot. Bonds7

About 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid

5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 61160490) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
PubChem CID61160490
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-2-3-4-11(15)12(17)16-10-6-8(13(18)19)5-9(7-10)14(20)21/h5-7,11H,2-4,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyTWZDDAFVJUVZKA-UHFFFAOYSA-N
XLogP1.54
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
CID 62475221
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 103869561
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411
(2S)-2-amino-N-(3-fluoro-5-methylphenyl)hexanamide
CID 103950769
4-[[(2S)-2-aminohexanoyl]amino]-2-hydroxybenzoic acid
CID 107144725
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252
5-(2-aminopentanoylamino)pyridine-3-carboxylic acid
CID 55164466
N-(3-acetamidophenyl)-2-aminohexanamide
CID 60852572
(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide
CID 113304721
2-amino-N-(4-bromophenyl)hexanamide
CID 60852203
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
CID 103831481

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid (CID 61160490) is 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid is CCCCC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is TWZDDAFVJUVZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-4-11(15)12(17)16-10-6-8(13(18)19)5-9(7-10)14(20)21/h5-7,11H,2-4,15H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid?
5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 61160490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).