(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid

C12H16N4O4S — CID 107821364

IUPAC(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16N4O4S/c1-5-9(11(21-3)15-6(2)14-5)10(18)16-7(12(19)20)4-8(13)17/h7H,4H2,1-3H3,(H2,13,17)(H,16,18)(H,19,20)/t7-/m1/s1
InChIKeyPYAGOTKASZTCRD-SSDOTTSWSA-N
MW312.35 g/mol
LogP-0.13
Rot. Bonds6

About (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 107821364) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
PubChem CID107821364
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16N4O4S/c1-5-9(11(21-3)15-6(2)14-5)10(18)16-7(12(19)20)4-8(13)17/h7H,4H2,1-3H3,(H2,13,17)(H,16,18)(H,19,20)/t7-/m1/s1
InChIKeyPYAGOTKASZTCRD-SSDOTTSWSA-N
XLogP-0.13
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylpropanoic acid
CID 62676218
(2R)-4-amino-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 114004747
(2S)-4-amino-2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-4-oxobutanoic acid
CID 63715213
4-amino-4-oxo-2-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 43357141
N-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 43500630
(2R)-4-amino-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 114005864
(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 107144153
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 82033351
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2S)-4-amino-2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110836459

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid (CID 107821364) is (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid is CSc1nc(C)nc(C)c1C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is PYAGOTKASZTCRD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-5-9(11(21-3)15-6(2)14-5)10(18)16-7(12(19)20)4-8(13)17/h7H,4H2,1-3H3,(H2,13,17)(H,16,18)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 312.35 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).