(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H19N3O3S — CID 104941436

IUPAC(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1ccncc1C)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-9-7-14-5-3-10(9)8-15-13(19)16-11(12(17)18)4-6-20-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyLGHMBLUJKWBCKH-LLVKDONJSA-N
MW297.38 g/mol
LogP1.40
Rot. Bonds7

About (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104941436) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104941436
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1ccncc1C)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-9-7-14-5-3-10(9)8-15-13(19)16-11(12(17)18)4-6-20-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyLGHMBLUJKWBCKH-LLVKDONJSA-N
XLogP1.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
CID 114111841
(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
CID 104941423
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114957104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 104941436) is (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCc1ccncc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LGHMBLUJKWBCKH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-7-14-5-3-10(9)8-15-13(19)16-11(12(17)18)4-6-20-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104941436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).