4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid

C14H25N3O4 — CID 60808381

IUPAC4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-3-8(2)11(17-14(15)21)12(18)16-10-6-4-9(5-7-10)13(19)20/h8-11H,3-7H2,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)
InChIKeyABFLGWRAHVWNMO-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.83
Rot. Bonds6

About 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60808381) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60808381
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-3-8(2)11(17-14(15)21)12(18)16-10-6-4-9(5-7-10)13(19)20/h8-11H,3-7H2,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)
InChIKeyABFLGWRAHVWNMO-UHFFFAOYSA-N
XLogP0.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
N-cyclohexanoyl-(L)-citrulline
CID 10613142
4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
4-Cyclopentaneamidocyclohexane-1-carboxylic acid
CID 21572331
4-(2-Cyclopentylacetamido)cyclohexane-1-carboxylic acid
CID 47003024
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 22880356
4-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
CID 60810375
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61606968
4-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61607358
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61607664
4-[[2-(2,2,2-Trifluoroethylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 79261780

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid (CID 60808381) is 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid is CCC(C)C(NC(N)=O)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ABFLGWRAHVWNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-8(2)11(17-14(15)21)12(18)16-10-6-4-9(5-7-10)13(19)20/h8-11H,3-7H2,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21).
What are the key properties of 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).