3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid

C12H22N2O4 — CID 106108885

IUPAC3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)CC1(N)CCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-9(11(16)17)8-14-10(15)7-12(13)5-3-2-4-6-12/h9H,2-8,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyRSFLTDXTBNKNPT-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.25
Rot. Bonds6

About 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid

3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid (PubChem CID 106108885) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid
PubChem CID106108885
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)CC1(N)CCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-9(11(16)17)8-14-10(15)7-12(13)5-3-2-4-6-12/h9H,2-8,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyRSFLTDXTBNKNPT-UHFFFAOYSA-N
XLogP0.25
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methoxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 106107159
2-Methoxy-3-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 106107725
2-Methoxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 106107729
3-[(4,4-Difluorocyclohexanecarbonyl)amino]-2-methoxypropanoic acid
CID 114144263
2-Methoxy-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
CID 121858330
3-(Cyclohexanecarbonylamino)-2-hydroxypropanoic acid
CID 20132285
Methyl 3-(cyclohexanecarbonylamino)-2-hydroxybutanoate;2-methylpropane
CID 142822986
4-(1-Aminocyclohexanecarbonyl)morpholine-2-carboxylic acid
CID 61736232
4-[4-(2-Aminoethyl)heptanoyl]morpholine-2-carboxylic acid
CID 64346599
2-(1-aminocyclohexyl)-N-(2-hydroxy-3-methoxypropyl)acetamide
CID 64676701
4-[2-(1-Aminocyclohexyl)acetyl]morpholine-2-carboxylic acid
CID 64676818
2-[1-[2-(1-Aminocyclohexyl)acetyl]piperidin-4-yl]oxyacetic acid
CID 64678475

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid (CID 106108885) is 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)CC1(N)CCCCC1)C(=O)O.
What is the InChIKey of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid?
The InChIKey is RSFLTDXTBNKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-18-9(11(16)17)8-14-10(15)7-12(13)5-3-2-4-6-12/h9H,2-8,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid?
3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).