4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C13H24N2O4 — CID 106346161

IUPAC4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)C(NCC1(O)CCC(C(=O)O)CC1)C(N)=O
InChIInChI=1S/C13H24N2O4/c1-8(2)10(11(14)16)15-7-13(19)5-3-9(4-6-13)12(17)18/h8-10,15,19H,3-7H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyWESPIHCCBNWXRP-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.09
Rot. Bonds6

About 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106346161) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106346161
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)C(NCC1(O)CCC(C(=O)O)CC1)C(N)=O
InChIInChI=1S/C13H24N2O4/c1-8(2)10(11(14)16)15-7-13(19)5-3-9(4-6-13)12(17)18/h8-10,15,19H,3-7H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyWESPIHCCBNWXRP-UHFFFAOYSA-N
XLogP0.09
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106346161) is 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CC(C)C(NCC1(O)CCC(C(=O)O)CC1)C(N)=O.
What is the InChIKey of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is WESPIHCCBNWXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)10(11(14)16)15-7-13(19)5-3-9(4-6-13)12(17)18/h8-10,15,19H,3-7H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106346161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).