(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid

C12H19N3O4 — CID 107827339

IUPAC(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)NCC1CC=CCC1)C(=O)O
InChIInChI=1S/C12H19N3O4/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8?,9-/m1/s1
InChIKeyIPEUNGIKXXAHSY-YGPZHTELSA-N
MW269.30 g/mol
LogP-0.03
Rot. Bonds6

About (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid

(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 107827339) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID107827339
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)NCC1CC=CCC1)C(=O)O
InChIInChI=1S/C12H19N3O4/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8?,9-/m1/s1
InChIKeyIPEUNGIKXXAHSY-YGPZHTELSA-N
XLogP-0.03
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-5-methoxypentanoic acid
CID 81085468
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717924
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
1-(cyclohex-3-en-1-ylmethyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 71915662
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65263860
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
1-(cyclohex-3-en-1-ylmethyl)-3-propylurea
CID 89090826

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid (CID 107827339) is (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)NCC1CC=CCC1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is IPEUNGIKXXAHSY-YGPZHTELSA-N. The full InChI is InChI=1S/C12H19N3O4/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8?,9-/m1/s1.
What are the key properties of (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid?
(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 107827339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).