(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid

C11H19N3O5 — CID 83020386

IUPAC(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NN1CCCCC1)C(=O)O
InChIInChI=1S/C11H19N3O5/c1-19-9(15)7-8(10(16)17)12-11(18)13-14-5-3-2-4-6-14/h8H,2-7H2,1H3,(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyMVIHJVHGEGOXMI-QMMMGPOBSA-N
MW273.29 g/mol
LogP-0.30
Rot. Bonds5

About (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid (PubChem CID 83020386) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid
PubChem CID83020386
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NN1CCCCC1)C(=O)O
InChIInChI=1S/C11H19N3O5/c1-19-9(15)7-8(10(16)17)12-11(18)13-14-5-3-2-4-6-14/h8H,2-7H2,1H3,(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyMVIHJVHGEGOXMI-QMMMGPOBSA-N
XLogP-0.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-methoxy-5-oxo-2-(piperidin-1-ylcarbamoylamino)pentanoic acid
CID 107828714
(2R)-4-hydroxy-2-(piperidin-1-ylcarbamoylamino)butanoic acid
CID 107828713
(2R)-5-methoxy-2-(morpholin-4-ylcarbamoylamino)-5-oxopentanoic acid
CID 107828725
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307198
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-4-methoxy-2-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107393891
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid (CID 83020386) is (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid is COC(=O)C[C@H](NC(=O)NN1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid?
The InChIKey is MVIHJVHGEGOXMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-19-9(15)7-8(10(16)17)12-11(18)13-14-5-3-2-4-6-14/h8H,2-7H2,1H3,(H,16,17)(H2,12,13,18)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid has a molecular weight of 273.29 g/mol, XLogP of -0.30, 5 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-(piperidin-1-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 83020386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).