(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid

C10H12N2O4 — CID 119091878

IUPAC(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
SMILESCOC(=O)C[C@H](Nc1ccncc1)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-16-9(13)6-8(10(14)15)12-7-2-4-11-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKeyCYFRBLJJKJZHHT-QMMMGPOBSA-N
MW224.22 g/mol
LogP0.51
Rot. Bonds5

About (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid (PubChem CID 119091878) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
PubChem CID119091878
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
SMILESCOC(=O)C[C@H](Nc1ccncc1)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-16-9(13)6-8(10(14)15)12-7-2-4-11-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKeyCYFRBLJJKJZHHT-QMMMGPOBSA-N
XLogP0.51
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-(pyridin-4-ylamino)propanoic acid
CID 81078676
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid
CID 113439174
(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 63327853
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
CID 71432875
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
2-(4-methoxycarbonylanilino)butanedioic acid
CID 59772127
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
2-methyl-3-(pyridin-4-ylamino)propanoic acid
CID 46848736
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
CID 99998573

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid (CID 119091878) is (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid is COC(=O)C[C@H](Nc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid?
The InChIKey is CYFRBLJJKJZHHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-16-9(13)6-8(10(14)15)12-7-2-4-11-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid is sourced from PubChem (CID 119091878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).