(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid

C13H18N4O4 — CID 107826008

IUPAC(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCN(CCc1ccccn1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-17(7-5-9-4-2-3-6-15-9)13(21)16-10(12(19)20)8-11(14)18/h2-4,6,10H,5,7-8H2,1H3,(H2,14,18)(H,16,21)(H,19,20)/t10-/m1/s1
InChIKeyZBXZUMXVBWRXOU-SNVBAGLBSA-N
MW294.31 g/mol
LogP-0.41
Rot. Bonds7

About (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 107826008) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID107826008
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCN(CCc1ccccn1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-17(7-5-9-4-2-3-6-15-9)13(21)16-10(12(19)20)8-11(14)18/h2-4,6,10H,5,7-8H2,1H3,(H2,14,18)(H,16,21)(H,19,20)/t10-/m1/s1
InChIKeyZBXZUMXVBWRXOU-SNVBAGLBSA-N
XLogP-0.41
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 61196298
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63714896
ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate
CID 15018148
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
3-(2,6-diethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 86987284
2-[(2-amino-2-oxoethyl)-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]acetic acid
CID 107437801
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
2-methyl-3-[methyl(2-pyridin-2-ylethyl)amino]propanoic acid
CID 43538751
(3Z)-3-amino-3-hydroxyimino-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43156182

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid (CID 107826008) is (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid is CN(CCc1ccccn1)C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is ZBXZUMXVBWRXOU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-17(7-5-9-4-2-3-6-15-9)13(21)16-10(12(19)20)8-11(14)18/h2-4,6,10H,5,7-8H2,1H3,(H2,14,18)(H,16,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107826008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).