(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid

C13H17N3O5 — CID 63304824

IUPAC(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCc1cccc(C)n1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8-4-3-5-9(15-8)7-14-13(20)16-10(12(18)19)6-11(17)21-2/h3-5,10H,6-7H2,1-2H3,(H,18,19)(H2,14,16,20)/t10-/m0/s1
InChIKeyHURFZKKEVJOZBE-JTQLQIEISA-N
MW295.30 g/mol
LogP0.21
Rot. Bonds6

About (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63304824) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63304824
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCc1cccc(C)n1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8-4-3-5-9(15-8)7-14-13(20)16-10(12(18)19)6-11(17)21-2/h3-5,10H,6-7H2,1-2H3,(H,18,19)(H2,14,16,20)/t10-/m0/s1
InChIKeyHURFZKKEVJOZBE-JTQLQIEISA-N
XLogP0.21
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
(2S)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719224
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55057146
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895
(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63307272
2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 112686238
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 99635583
ethyl 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]acetate
CID 55057245
2-[(6-methyl-2-pyridinyl)methylamino]-2-oxoacetic acid
CID 62306859

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63304824) is (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCc1cccc(C)n1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is HURFZKKEVJOZBE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-4-3-5-9(15-8)7-14-13(20)16-10(12(18)19)6-11(17)21-2/h3-5,10H,6-7H2,1-2H3,(H,18,19)(H2,14,16,20)/t10-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63304824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).