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

C13H23N3O4 — CID 61465603

IUPAC4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H23N3O4/c1-8-4-6-13(7-5-8,11(18)19)16-12(20)15-9(2)10(17)14-3/h8-9H,4-7H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyDQOVLCMTZADHDK-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.45
Rot. Bonds4

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

4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61465603) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61465603
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H23N3O4/c1-8-4-6-13(7-5-8,11(18)19)16-12(20)15-9(2)10(17)14-3/h8-9H,4-7H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyDQOVLCMTZADHDK-UHFFFAOYSA-N
XLogP0.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163023
1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61202421
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]oxane-4-carboxylic acid
CID 113280445
4-methyl-1-(pent-4-en-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113363979
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
1-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 103997635
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 83142956

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 61465603) is 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is CNC(=O)C(C)NC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DQOVLCMTZADHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8-4-6-13(7-5-8,11(18)19)16-12(20)15-9(2)10(17)14-3/h8-9H,4-7H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).