4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C12H21N3O4 — CID 61465769

IUPAC4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-7(10(16)13-2)14-12(19)15-9-5-3-8(4-6-9)11(17)18/h7-9H,3-6H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyZTWVPWXZZRWOEH-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.06
Rot. Bonds4

About 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61465769) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61465769
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-7(10(16)13-2)14-12(19)15-9-5-3-8(4-6-9)11(17)18/h7-9H,3-6H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyZTWVPWXZZRWOEH-UHFFFAOYSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61478888
N-cyclopropyl-2-(cyclopropylcarbamoylamino)propanamide
CID 116657682
4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
N-cyclopentyl-2-(cyclopropylcarbamoylamino)propanamide
CID 47076626
N-methyl-2-(oxolan-3-ylcarbamoylamino)propanamide
CID 115758780
4-(3-cyclohexylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122005026
2-(cyclopropylcarbamoylamino)-N-ethylpropanamide
CID 115575153
4-[[cyclobutyl(cyclopropyl)methyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017165
4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122024777
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017510
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024657

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 61465769) is 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is CNC(=O)C(C)NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZTWVPWXZZRWOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(10(16)13-2)14-12(19)15-9-5-3-8(4-6-9)11(17)18/h7-9H,3-6H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).