cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H22N2O4 — CID 106344045

IUPACcis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C(N)=O
InChIInChI=1S/C13H22N2O4/c1-7(2)10(11(14)16)15-12(17)8-5-3-4-6-9(8)13(18)19/h7-10H,3-6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t8-,9+,10?/m1/s1
InChIKeyQJPIGLWHVYQXII-ZDGBYWQASA-N
MW270.33 g/mol
LogP0.50
Rot. Bonds5

About cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 106344045) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID106344045
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namecis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C(N)=O
InChIInChI=1S/C13H22N2O4/c1-7(2)10(11(14)16)15-12(17)8-5-3-4-6-9(8)13(18)19/h7-10H,3-6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t8-,9+,10?/m1/s1
InChIKeyQJPIGLWHVYQXII-ZDGBYWQASA-N
XLogP0.50
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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Cis-2-(Hydroxycarbamoylmethyl-propyl-carbamoyl)-cyclohexanecarboxylic acid
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Trans-2-(Hydroxycarbamoylmethyl-isopropyl-carbamoyl)-cyclohexanecarboxylic acid
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Cis-2-(Hydroxycarbamoylmethyl-methyl-carbamoyl)-cyclohexanecarboxylic acid
CID 21896713
2-(2,2,6,6-Tetramethyl-piperidin-4-ylcarbamoyl)-cyclohexanecarboxylic acid
CID 649490
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexadecanoic acid
CID 44302022
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-octadecanoic acid
CID 44302043
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CID 44345896

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 106344045) is cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)C(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C(N)=O.
What is the InChIKey of cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QJPIGLWHVYQXII-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H22N2O4/c1-7(2)10(11(14)16)15-12(17)8-5-3-4-6-9(8)13(18)19/h7-10H,3-6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t8-,9+,10?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106344045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).