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

C12H17N3O3S — CID 63327509

IUPAC2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cnccc1C)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-8-3-5-13-7-10(8)15-12(18)14-9(11(16)17)4-6-19-2/h3,5,7,9H,4,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyAISYKKHDFDCFBD-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.72
Rot. Bonds6

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

2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 63327509) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID63327509
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cnccc1C)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-8-3-5-13-7-10(8)15-12(18)14-9(11(16)17)4-6-19-2/h3,5,7,9H,4,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyAISYKKHDFDCFBD-UHFFFAOYSA-N
XLogP1.72
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107566981
(2R)-5-amino-2-[(4-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107830876
(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 63327853
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
CID 108813989
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 63327509) is 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1cnccc1C)C(=O)O.
What is the InChIKey of 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is AISYKKHDFDCFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-3-5-13-7-10(8)15-12(18)14-9(11(16)17)4-6-19-2/h3,5,7,9H,4,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63327509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).