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

C13H23N3O4 — CID 115436808

IUPAC1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23N3O4/c1-9(10(17)14-2)16-12(20)15-8-13(11(18)19)6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyRJNBKKFBSHIEFU-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.46
Rot. Bonds5

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

1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436808) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436808
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23N3O4/c1-9(10(17)14-2)16-12(20)15-8-13(11(18)19)6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyRJNBKKFBSHIEFU-UHFFFAOYSA-N
XLogP0.46
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312463
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444709
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434048
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106232056
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 106283407
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 83018157

Frequently Asked Questions

What is the IUPAC name of 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 115436808) is 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is CNC(=O)C(C)NC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RJNBKKFBSHIEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(10(17)14-2)16-12(20)15-8-13(11(18)19)6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).