6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid

C13H26N2O3 — CID 81080313

IUPAC6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid
SMILESCC(CN)CC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(8-14)7-12(16)15-11(3)6-4-5-10(2)13(17)18/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOJERVDGMURFLJX-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds9

About 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid

6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid (PubChem CID 81080313) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid
PubChem CID81080313
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid
SMILESCC(CN)CC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(8-14)7-12(16)15-11(3)6-4-5-10(2)13(17)18/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOJERVDGMURFLJX-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methyl-N-(6-methylheptan-2-yl)butanamide
CID 81087048
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
6-(5-aminopentanoylamino)-2-methylheptanoic acid
CID 65286275
6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
CID 65286229
2-[(4-amino-3-methylbutanoyl)amino]-2-cyclopropylacetic acid
CID 81079237
2-[(4-amino-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 81086648
6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
CID 65286188
2-methyl-6-(propan-2-ylamino)heptanoic acid
CID 65288979
4-amino-N-(1-ethoxypropan-2-yl)-3-methylbutanamide
CID 81087723
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
6-[(2-cyclohexylacetyl)amino]-2-methylheptanoic acid
CID 65285536
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-3-methylbutanoyl)amino]-2-methylheptanoic acid?
The IUPAC name of 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid (CID 81080313) is 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid is CC(CN)CC(=O)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid?
The InChIKey is OJERVDGMURFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(8-14)7-12(16)15-11(3)6-4-5-10(2)13(17)18/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid?
6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 81080313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).