3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C13H23N3O4 — CID 106346718

IUPAC3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NC(=O)NC1CCCC(C(=O)O)C1)C(N)=O
InChIInChI=1S/C13H23N3O4/c1-7(2)10(11(14)17)16-13(20)15-9-5-3-4-8(6-9)12(18)19/h7-10H,3-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyPSVMWAPGJSISBL-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.44
Rot. Bonds5

About 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid

3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 106346718) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID106346718
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NC(=O)NC1CCCC(C(=O)O)C1)C(N)=O
InChIInChI=1S/C13H23N3O4/c1-7(2)10(11(14)17)16-13(20)15-9-5-3-4-8(6-9)12(18)19/h7-10H,3-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyPSVMWAPGJSISBL-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

2-(cyclopentylcarbamoylamino)-3-methylbutanamide
CID 104858398
3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113477952
3-[(3-amino-2-methyl-3-oxopropyl)amino]cyclohexane-1-carboxylic acid
CID 63042445
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
2-(cyclopentylcarbamothioylamino)-3-methylbutanamide
CID 106344676
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044400
cis-(1R,3S)-3-[(4-amino-4-oxobutan-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173067
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
(2R)-2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 78972462
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385
cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 106344045

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 106346718) is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid is CC(C)C(NC(=O)NC1CCCC(C(=O)O)C1)C(N)=O.
What is the InChIKey of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PSVMWAPGJSISBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-7(2)10(11(14)17)16-13(20)15-9-5-3-4-8(6-9)12(18)19/h7-10H,3-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]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 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106346718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).