(1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H20N2O4 — CID 106095716

IUPAC(1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(CC(N)=O)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H20N2O4/c1-13(2,7-10(14)16)15-11(17)8-5-3-4-6-9(8)12(18)19/h3-4,8-9H,5-7H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyUGXLLDJUNQXJEL-BDAKNGLRSA-N
MW268.31 g/mol
LogP0.42
Rot. Bonds5

About (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 106095716) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID106095716
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(CC(N)=O)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H20N2O4/c1-13(2,7-10(14)16)15-11(17)8-5-3-4-6-9(8)12(18)19/h3-4,8-9H,5-7H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyUGXLLDJUNQXJEL-BDAKNGLRSA-N
XLogP0.42
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114142783
(1S,6R)-6-[(4-hydroxy-2-methylbutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962747
3-(cyclopent-3-ene-1-carbonylamino)-3-methylbutanoic acid
CID 64767006
N-(4-amino-2-methyl-4-oxobutan-2-yl)azetidine-3-carboxamide
CID 106096459
2-(aminomethyl)-N-(4-amino-2-methyl-4-oxobutan-2-yl)cyclohexane-1-carboxamide
CID 106096489
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 86789781
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
N-(4-amino-2-methyl-4-oxobutan-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 106096594
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyloxolane-2-carboxamide
CID 86789765

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 106095716) is (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(CC(N)=O)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UGXLLDJUNQXJEL-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,7-10(14)16)15-11(17)8-5-3-4-6-9(8)12(18)19/h3-4,8-9H,5-7H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 106095716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).