6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid

C17H25NO3 — CID 120522582

IUPAC6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
SMILESCc1cc(C)cc(CCC(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-13-10-14(2)12-15(11-13)7-8-16(19)18-9-5-3-4-6-17(20)21/h10-12H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQSTNROOCCOOUHH-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds9

About 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid

6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid (PubChem CID 120522582) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
PubChem CID120522582
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
SMILESCc1cc(C)cc(CCC(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-13-10-14(2)12-15(11-13)7-8-16(19)18-9-5-3-4-6-17(20)21/h10-12H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQSTNROOCCOOUHH-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
CID 94966889
6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
CID 115341245
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
7-[(2,4,6-trimethylbenzoyl)amino]heptanoic acid
CID 24695626
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid (CID 120522582) is 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid is Cc1cc(C)cc(CCC(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid?
The InChIKey is QSTNROOCCOOUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-10-14(2)12-15(11-13)7-8-16(19)18-9-5-3-4-6-17(20)21/h10-12H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid?
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120522582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).