1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid

C12H22N2O4 — CID 81088836

IUPAC1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOCC(N)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H22N2O4/c1-8-3-5-12(6-4-8,11(16)17)14-10(15)9(13)7-18-2/h8-9H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJEXDBPBMDMYTBT-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.11
Rot. Bonds5

About 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 81088836) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID81088836
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOCC(N)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H22N2O4/c1-8-3-5-12(6-4-8,11(16)17)14-10(15)9(13)7-18-2/h8-9H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJEXDBPBMDMYTBT-UHFFFAOYSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-3-methoxypropanoyl)amino]oxane-4-carboxylic acid
CID 115292421
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
1-[(2-amino-5-methoxypentanoyl)amino]cycloheptane-1-carboxylic acid
CID 81089146
2-amino-3-methoxy-N-[(4-methylcyclohexyl)methyl]propanamide;hydrochloride
CID 120987252
1-[2-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910100
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-[[(2-amino-4-methoxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442622
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 83204760
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
1-[(2-methoxy-2-methylpropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 103018203
2-amino-3-methoxy-N-(3-methylcyclopentyl)propanamide
CID 114546127

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 81088836) is 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid is COCC(N)C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JEXDBPBMDMYTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-3-5-12(6-4-8,11(16)17)14-10(15)9(13)7-18-2/h8-9H,3-7,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81088836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).