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

C13H23N3O4 — CID 60808382

IUPAC4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NC(N)=O)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-7(2)10(16-13(14)20)11(17)15-9-5-3-8(4-6-9)12(18)19/h7-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeyCDDNATABZAHMAM-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.44
Rot. Bonds5

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

4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60808382) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60808382
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NC(N)=O)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-7(2)10(16-13(14)20)11(17)15-9-5-3-8(4-6-9)12(18)19/h7-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeyCDDNATABZAHMAM-UHFFFAOYSA-N
XLogP0.44
TPSA121.52 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 ≤ 50.44
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-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid (CID 60808382) is 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)C(NC(N)=O)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CDDNATABZAHMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-7(2)10(16-13(14)20)11(17)15-9-5-3-8(4-6-9)12(18)19/h7-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)(H3,14,16,20).
What are the key properties of 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).