6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid

C15H30N2O3 — CID 118032738

IUPAC6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
SMILESCCCCCC(C)C(=O)NC(CCCCNC)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-4-5-6-9-12(2)14(18)17-13(15(19)20)10-7-8-11-16-3/h12-13,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPRSLZVCXCFGVGG-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.16
Rot. Bonds12

About 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid

6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid (PubChem CID 118032738) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
PubChem CID118032738
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
SMILESCCCCCC(C)C(=O)NC(CCCCNC)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-4-5-6-9-12(2)14(18)17-13(15(19)20)10-7-8-11-16-3/h12-13,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPRSLZVCXCFGVGG-UHFFFAOYSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.16
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

2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
N,2-dimethyl-6-(methylamino)hexanamide
CID 153084375
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
2-methyl-N-nonyldecanamide
CID 141429494
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid?
The IUPAC name of 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid (CID 118032738) is 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid.
What is the SMILES notation for 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid?
The canonical SMILES for 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid is CCCCCC(C)C(=O)NC(CCCCNC)C(=O)O.
What is the InChIKey of 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid?
The InChIKey is PRSLZVCXCFGVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-5-6-9-12(2)14(18)17-13(15(19)20)10-7-8-11-16-3/h12-13,16H,4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid?
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid is sourced from PubChem (CID 118032738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).