3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid

C12H22N2O3 — CID 60986544

IUPAC3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)NC1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-14(8-7-12(16)17)9-11(15)13-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyJSQPXZMNSUVNDV-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.84
Rot. Bonds6

About 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60986544) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60986544
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)NC1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-14(8-7-12(16)17)9-11(15)13-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyJSQPXZMNSUVNDV-UHFFFAOYSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(cycloheptylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006417
2-[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]acetic acid
CID 43442622
2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-N-cyclohexylacetamide
CID 43186296
3-[[2-(cyclohexylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925805
N-cycloheptyl-2-[5-hydroxypentyl(methyl)amino]acetamide
CID 107204158
3-[carboxymethyl-[2-(cyclopentylamino)-2-oxoethyl]amino]propanoic acid
CID 82327406
4-[methyl-[2-(oxan-4-ylamino)-2-oxoethyl]amino]butanoic acid
CID 63097843
methyl 2-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]acetate
CID 55028611
N-cycloheptyl-2-[(3-hydroxy-3-phenylpropyl)-methylamino]acetamide
CID 91835840
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 60700103

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid (CID 60986544) is 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)NC1CCCCC1.
What is the InChIKey of 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is JSQPXZMNSUVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-14(8-7-12(16)17)9-11(15)13-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 60986544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).