(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid

C11H18N2O5 — CID 79384306

IUPAC(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C1CCNC1C)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-6-7(3-4-12-6)10(15)13-8(11(16)17)5-9(14)18-2/h6-8,12H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t6?,7?,8-/m0/s1
InChIKeyJBAKKKZUKMGBAZ-RRQHEKLDSA-N
MW258.27 g/mol
LogP-0.88
Rot. Bonds5

About (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 79384306) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
PubChem CID79384306
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C1CCNC1C)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-6-7(3-4-12-6)10(15)13-8(11(16)17)5-9(14)18-2/h6-8,12H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t6?,7?,8-/m0/s1
InChIKeyJBAKKKZUKMGBAZ-RRQHEKLDSA-N
XLogP-0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 80750843
(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 104921912
2-[(2-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 79388540
3-methyl-2-[(2-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79388459
(2R)-3-methyl-2-[(2-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79385021
2-[(3-methylpyrrolidine-2-carbonyl)amino]butanedioic acid
CID 102779851
(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66476655
N-(1-ethoxypropan-2-yl)-2-methylpyrrolidine-3-carboxamide
CID 79388083
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
2-[(2-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 79388783
N,2-dimethylpyrrolidine-3-carboxamide
CID 79382983
(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
CID 83146560

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid (CID 79384306) is (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)C1CCNC1C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is JBAKKKZUKMGBAZ-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-6-7(3-4-12-6)10(15)13-8(11(16)17)5-9(14)18-2/h6-8,12H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 79384306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).