ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid

C20H33NO3 — CID 162728508

IUPACethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
SMILESCC.Cc1ccc(CCCC(=O)NCCCCC(C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3.C2H6/c1-14-9-11-16(12-10-14)7-5-8-17(20)19-13-4-3-6-15(2)18(21)22;1-2/h9-12,15H,3-8,13H2,1-2H3,(H,19,20)(H,21,22);1-2H3
InChIKeyRYUCKYMALSNRAC-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.35
Rot. Bonds10

About ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid

ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid (PubChem CID 162728508) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
PubChem CID162728508
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nameethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
SMILESCC.Cc1ccc(CCCC(=O)NCCCCC(C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3.C2H6/c1-14-9-11-16(12-10-14)7-5-8-17(20)19-13-4-3-6-15(2)18(21)22;1-2/h9-12,15H,3-8,13H2,1-2H3,(H,19,20)(H,21,22);1-2H3
InChIKeyRYUCKYMALSNRAC-UHFFFAOYSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.35
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

2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
CID 104682662
ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639484
ethene;N-[(Z)-4-ethenylhex-4-enyl]-4-(4-methylphenyl)butanamide
CID 144925838
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide
CID 168749214

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
The IUPAC name of ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid (CID 162728508) is ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
The canonical SMILES for ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid is CC.Cc1ccc(CCCC(=O)NCCCCC(C)C(=O)O)cc1.
What is the InChIKey of ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
The InChIKey is RYUCKYMALSNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C2H6/c1-14-9-11-16(12-10-14)7-5-8-17(20)19-13-4-3-6-15(2)18(21)22;1-2/h9-12,15H,3-8,13H2,1-2H3,(H,19,20)(H,21,22);1-2H3.
What are the key properties of ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid has a molecular weight of 335.49 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 162728508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).