2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid

C12H22N2O3 — CID 18692707

IUPAC2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid
SMILESCC1CCCC(CN)(CC(=O)NCC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-3-2-4-12(5-9,8-13)6-10(15)14-7-11(16)17/h9H,2-8,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOONRUCSVYDUHCE-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.73
Rot. Bonds5

About 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid

2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid (PubChem CID 18692707) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid
PubChem CID18692707
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid
SMILESCC1CCCC(CN)(CC(=O)NCC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-3-2-4-12(5-9,8-13)6-10(15)14-7-11(16)17/h9H,2-8,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOONRUCSVYDUHCE-UHFFFAOYSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid (CID 18692707) is 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid is CC1CCCC(CN)(CC(=O)NCC(=O)O)C1.
What is the InChIKey of 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid?
The InChIKey is OONRUCSVYDUHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9-3-2-4-12(5-9,8-13)6-10(15)14-7-11(16)17/h9H,2-8,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid?
2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid is sourced from PubChem (CID 18692707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).