2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid

C14H28N2O3 — CID 79798912

IUPAC2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid
SMILESCCCC(CCN)CCC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-6-11(9-10-15)7-8-12(17)16-14(3,5-2)13(18)19/h11H,4-10,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJPUPROBYQQKWJM-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.90
Rot. Bonds10

About 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid

2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid (PubChem CID 79798912) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid
PubChem CID79798912
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid
SMILESCCCC(CCN)CCC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-6-11(9-10-15)7-8-12(17)16-14(3,5-2)13(18)19/h11H,4-10,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJPUPROBYQQKWJM-UHFFFAOYSA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
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

4-(2-aminoethyl)-N-(1-hydroxy-3-methylpentan-3-yl)heptanamide
CID 106176097
2-methyl-2-(3-methylhexanoylamino)butanoic acid
CID 119199351
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847
4-(2-aminoethyl)-N-(2-ethoxy-2-methylpropyl)heptanamide
CID 114942376
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
2-(4-aminobutanoylamino)-2-methylpentanoic acid
CID 61159882
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylbutanoic acid
CID 79792553
4-(2-aminoethyl)-N-(2-amino-2-oxoethoxy)heptanamide
CID 112674089
2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
CID 79798556
4-(2-aminoethyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)heptanamide
CID 106247749
7-(2-aminoethyl)-2-methyldecan-4-one
CID 116582797
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-methylpentanoic acid
CID 65291968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid (CID 79798912) is 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid is CCCC(CCN)CCC(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid?
The InChIKey is JPUPROBYQQKWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-6-11(9-10-15)7-8-12(17)16-14(3,5-2)13(18)19/h11H,4-10,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid?
2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79798912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).