4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid

C24H35NO6 — CID 58120129

IUPAC4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid
SMILESCCCCCN(Cc1ccc(C(=O)O)cc1)C(=O)CCC(=O)C(CC(C)C)C(=O)CO
InChIInChI=1S/C24H35NO6/c1-4-5-6-13-25(15-18-7-9-19(10-8-18)24(30)31)23(29)12-11-21(27)20(14-17(2)3)22(28)16-26/h7-10,17,20,26H,4-6,11-16H2,1-3H3,(H,30,31)
InChIKeyBRNFJTPFUOXLQR-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.48
Rot. Bonds15

About 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid

4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid (PubChem CID 58120129) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid
PubChem CID58120129
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid
SMILESCCCCCN(Cc1ccc(C(=O)O)cc1)C(=O)CCC(=O)C(CC(C)C)C(=O)CO
InChIInChI=1S/C24H35NO6/c1-4-5-6-13-25(15-18-7-9-19(10-8-18)24(30)31)23(29)12-11-21(27)20(14-17(2)3)22(28)16-26/h7-10,17,20,26H,4-6,11-16H2,1-3H3,(H,30,31)
InChIKeyBRNFJTPFUOXLQR-UHFFFAOYSA-N
XLogP3.48
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid
CID 25165633
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
4-[[butyl(pentanoyl)amino]methyl]-N-hydroxybenzamide
CID 169452194
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
CID 142684599
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
CID 119225897
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid (CID 58120129) is 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid is CCCCCN(Cc1ccc(C(=O)O)cc1)C(=O)CCC(=O)C(CC(C)C)C(=O)CO.
What is the InChIKey of 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid?
The InChIKey is BRNFJTPFUOXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-4-5-6-13-25(15-18-7-9-19(10-8-18)24(30)31)23(29)12-11-21(27)20(14-17(2)3)22(28)16-26/h7-10,17,20,26H,4-6,11-16H2,1-3H3,(H,30,31).
What are the key properties of 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid?
4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 3.48, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid is sourced from PubChem (CID 58120129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).