6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid

C19H28N2O4 — CID 119220067

IUPAC6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
SMILESCc1cc(C(=O)NCCCCCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C19H28N2O4/c1-13(2)11-17(22)21-16-9-8-15(12-14(16)3)19(25)20-10-6-4-5-7-18(23)24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyROTHZOHKNDBEDZ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.35
Rot. Bonds10

About 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid

6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid (PubChem CID 119220067) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
PubChem CID119220067
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
SMILESCc1cc(C(=O)NCCCCCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C19H28N2O4/c1-13(2)11-17(22)21-16-9-8-15(12-14(16)3)19(25)20-10-6-4-5-7-18(23)24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyROTHZOHKNDBEDZ-UHFFFAOYSA-N
XLogP3.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.35
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

N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119232948
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119621174
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245

Frequently Asked Questions

What is the IUPAC name of 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid (CID 119220067) is 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid is Cc1cc(C(=O)NCCCCCC(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid?
The InChIKey is ROTHZOHKNDBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(2)11-17(22)21-16-9-8-15(12-14(16)3)19(25)20-10-6-4-5-7-18(23)24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid?
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 119220067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).