4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C12H22N2O4 — CID 106499157

IUPAC4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESNC(=O)CCCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c13-10(15)2-1-7-14-8-12(18)5-3-9(4-6-12)11(16)17/h9,14,18H,1-8H2,(H2,13,15)(H,16,17)
InChIKeyQOFZQDQNIPFUEJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.15
Rot. Bonds7

About 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499157) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499157
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESNC(=O)CCCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c13-10(15)2-1-7-14-8-12(18)5-3-9(4-6-12)11(16)17/h9,14,18H,1-8H2,(H2,13,15)(H,16,17)
InChIKeyQOFZQDQNIPFUEJ-UHFFFAOYSA-N
XLogP-0.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499157) is 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is NC(=O)CCCNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is QOFZQDQNIPFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c13-10(15)2-1-7-14-8-12(18)5-3-9(4-6-12)11(16)17/h9,14,18H,1-8H2,(H2,13,15)(H,16,17).
What are the key properties of 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).