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

C13H17N3O5 — CID 63307272

IUPAC(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCc1ccccn1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-21-11(17)8-10(12(18)19)16-13(20)15-7-5-9-4-2-3-6-14-9/h2-4,6,10H,5,7-8H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyJQEDTVURRXWABJ-JTQLQIEISA-N
MW295.30 g/mol
LogP-0.06
Rot. Bonds7

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

(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 63307272) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
PubChem CID63307272
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCc1ccccn1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-21-11(17)8-10(12(18)19)16-13(20)15-7-5-9-4-2-3-6-14-9/h2-4,6,10H,5,7-8H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyJQEDTVURRXWABJ-JTQLQIEISA-N
XLogP-0.06
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63714896
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
1-(1-phenylethyl)-3-(2-pyridin-2-ylethyl)urea
CID 47134004
2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propanoic acid
CID 114897299
(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63304824
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
1-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(2-pyridin-2-ylethyl)urea
CID 95178027
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 63305203
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
2-pyridin-2-ylethylcarbamothioic S-acid
CID 87074091
1-[(2-methylpropan-2-yl)oxy]-3-(2-pyridin-2-ylethyl)urea
CID 91316949
(2R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)propanamide
CID 94025060

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid (CID 63307272) is (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid is COC(=O)C[C@H](NC(=O)NCCc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is JQEDTVURRXWABJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-11(17)8-10(12(18)19)16-13(20)15-7-5-9-4-2-3-6-14-9/h2-4,6,10H,5,7-8H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 295.30 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63307272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).