4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid

C12H21N3O4 — CID 54921505

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

About 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 54921505) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID54921505
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)NC(=O)C(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-7(10(16)15-12(19)13-2)14-9-5-3-8(4-6-9)11(17)18/h7-9,14H,3-6H2,1-2H3,(H,17,18)(H2,13,15,16,19)
InChIKeyJIXFFVVVRRCGTL-UHFFFAOYSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
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 ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid (CID 54921505) is 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid is CNC(=O)NC(=O)C(C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JIXFFVVVRRCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(10(16)15-12(19)13-2)14-9-5-3-8(4-6-9)11(17)18/h7-9,14H,3-6H2,1-2H3,(H,17,18)(H2,13,15,16,19).
What are the key properties of 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]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 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54921505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).