(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid

C11H16N4O3S — CID 114111841

IUPAC(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1ccncn1)C(=O)O
InChIInChI=1S/C11H16N4O3S/c1-19-5-3-9(10(16)17)15-11(18)13-6-8-2-4-12-7-14-8/h2,4,7,9H,3,5-6H2,1H3,(H,16,17)(H2,13,15,18)/t9-/m1/s1
InChIKeyRVUJKKCLYXEYMZ-SECBINFHSA-N
MW284.34 g/mol
LogP0.48
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 114111841) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID114111841
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1ccncn1)C(=O)O
InChIInChI=1S/C11H16N4O3S/c1-19-5-3-9(10(16)17)15-11(18)13-6-8-2-4-12-7-14-8/h2,4,7,9H,3,5-6H2,1H3,(H,16,17)(H2,13,15,18)/t9-/m1/s1
InChIKeyRVUJKKCLYXEYMZ-SECBINFHSA-N
XLogP0.48
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(pyrimidin-4-ylmethylcarbamoylamino)pentanoic acid
CID 114111844
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 114181716
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
(2R)-4-hydroxy-2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]butanoic acid
CID 107827257
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid (CID 114111841) is (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid is CSCC[C@@H](NC(=O)NCc1ccncn1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is RVUJKKCLYXEYMZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-19-5-3-9(10(16)17)15-11(18)13-6-8-2-4-12-7-14-8/h2,4,7,9H,3,5-6H2,1H3,(H,16,17)(H2,13,15,18)/t9-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114111841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).