(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid

C13H23N3O4 — CID 63998195

IUPAC(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
SMILESCC1CCC(NC(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C1
InChIInChI=1S/C13H23N3O4/c1-7-3-4-9(8(2)5-7)15-13(20)16-10(12(18)19)6-11(14)17/h7-10H,3-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,8?,9?,10-/m0/s1
InChIKeyJVLGXPNUNDOCKL-VVIYDGDNSA-N
MW285.34 g/mol
LogP0.44
Rot. Bonds5

About (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63998195) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63998195
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
SMILESCC1CCC(NC(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C1
InChIInChI=1S/C13H23N3O4/c1-7-3-4-9(8(2)5-7)15-13(20)16-10(12(18)19)6-11(14)17/h7-10H,3-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,8?,9?,10-/m0/s1
InChIKeyJVLGXPNUNDOCKL-VVIYDGDNSA-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

Analyze (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827924
2-[(2,4-dimethylcyclohexyl)carbamoylamino]pentanedioic acid
CID 63999990
(2R)-4-amino-2-[(3,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 107828111
(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107828479
1-(2,4-dimethylcyclohexyl)-3-ethylurea
CID 115626414
1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea
CID 111123431
(2S)-5-amino-2-[(3-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 104937664
(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
CID 104870671
4-amino-2-[(3-methoxycyclobutyl)carbamoylamino]-4-oxobutanoic acid
CID 114120290
4-amino-2-[(3-methoxycyclopentyl)carbamoylamino]-4-oxobutanoic acid
CID 114118253
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid (CID 63998195) is (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid is CC1CCC(NC(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C1.
What is the InChIKey of (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is JVLGXPNUNDOCKL-VVIYDGDNSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-7-3-4-9(8(2)5-7)15-13(20)16-10(12(18)19)6-11(14)17/h7-10H,3-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,8?,9?,10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic 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 (2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63998195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).