6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid

C18H26N2O4 — CID 39186918

IUPAC6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
SMILESCC(C)C(=O)NCc1ccc(C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)17(23)20-12-14-7-9-15(10-8-14)18(24)19-11-5-3-4-6-16(21)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeySERAFOTVRFMONO-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.33
Rot. Bonds10

About 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid

6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid (PubChem CID 39186918) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
PubChem CID39186918
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
SMILESCC(C)C(=O)NCc1ccc(C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)17(23)20-12-14-7-9-15(10-8-14)18(24)19-11-5-3-4-6-16(21)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeySERAFOTVRFMONO-UHFFFAOYSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 82033642
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 62033572
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
5-[[4-(methylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119234298
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid (CID 39186918) is 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid is CC(C)C(=O)NCc1ccc(C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid?
The InChIKey is SERAFOTVRFMONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)17(23)20-12-14-7-9-15(10-8-14)18(24)19-11-5-3-4-6-16(21)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22).
What are the key properties of 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid?
6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 39186918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).