6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid

C14H28N2O3 — CID 65286229

IUPAC6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CCC(C)(C)N
InChIInChI=1S/C14H28N2O3/c1-10(13(18)19)6-5-7-11(2)16-12(17)8-9-14(3,4)15/h10-11H,5-9,15H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyQTTWHQIQMBMIAK-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.90
Rot. Bonds9

About 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid

6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid (PubChem CID 65286229) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
PubChem CID65286229
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CCC(C)(C)N
InChIInChI=1S/C14H28N2O3/c1-10(13(18)19)6-5-7-11(2)16-12(17)8-9-14(3,4)15/h10-11H,5-9,15H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyQTTWHQIQMBMIAK-UHFFFAOYSA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-aminopentanoylamino)-2-methylheptanoic acid
CID 65286275
4-amino-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpentanamide
CID 107219055
4-amino-4-methyl-N-(1-methylsulfanylpropan-2-yl)pentanamide
CID 115740492
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
(2R)-2-[(4-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 80751277
6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
CID 65286188
6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid
CID 81080313
6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid
CID 104829393
3-amino-3-methyl-N-(6-methylheptan-2-yl)butanamide
CID 64676802
4-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methylpentanamide
CID 103810722
(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
CID 167251315
6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2-methylheptanoic acid
CID 106097783

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid?
The IUPAC name of 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid (CID 65286229) is 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)CCC(C)(C)N.
What is the InChIKey of 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid?
The InChIKey is QTTWHQIQMBMIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(13(18)19)6-5-7-11(2)16-12(17)8-9-14(3,4)15/h10-11H,5-9,15H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid?
6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 65286229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).