3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid

C14H28N2O3 — CID 11242753

IUPAC3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid
SMILESCCC(C)CC(CC(=O)O)N(C)C(=O)C(N)C(C)C
InChIInChI=1S/C14H28N2O3/c1-6-10(4)7-11(8-12(17)18)16(5)14(19)13(15)9(2)3/h9-11,13H,6-8,15H2,1-5H3,(H,17,18)
InChIKeyHBFGOPLKMBQZPR-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.71
Rot. Bonds8

About 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid

3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid (PubChem CID 11242753) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid
PubChem CID11242753
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid
SMILESCCC(C)CC(CC(=O)O)N(C)C(=O)C(N)C(C)C
InChIInChI=1S/C14H28N2O3/c1-6-10(4)7-11(8-12(17)18)16(5)14(19)13(15)9(2)3/h9-11,13H,6-8,15H2,1-5H3,(H,17,18)
InChIKeyHBFGOPLKMBQZPR-UHFFFAOYSA-N
XLogP1.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid?
The IUPAC name of 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid (CID 11242753) is 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid.
What is the SMILES notation for 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid?
The canonical SMILES for 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid is CCC(C)CC(CC(=O)O)N(C)C(=O)C(N)C(C)C.
What is the InChIKey of 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid?
The InChIKey is HBFGOPLKMBQZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-10(4)7-11(8-12(17)18)16(5)14(19)13(15)9(2)3/h9-11,13H,6-8,15H2,1-5H3,(H,17,18).
What are the key properties of 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid?
3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylbutanoyl)-methylamino]-5-methylheptanoic acid is sourced from PubChem (CID 11242753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).