(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid

C11H17NO5 — CID 83146560

IUPAC(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C(C)C1CC1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-6(7-3-4-7)10(14)12-8(11(15)16)5-9(13)17-2/h6-8H,3-5H2,1-2H3,(H,12,14)(H,15,16)/t6?,8-/m0/s1
InChIKeyDEUXLSNWVFVALF-XDKWHASVSA-N
MW243.26 g/mol
LogP0.17
Rot. Bonds6

About (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid

(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 83146560) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID83146560
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C(C)C1CC1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-6(7-3-4-7)10(14)12-8(11(15)16)5-9(13)17-2/h6-8H,3-5H2,1-2H3,(H,12,14)(H,15,16)/t6?,8-/m0/s1
InChIKeyDEUXLSNWVFVALF-XDKWHASVSA-N
XLogP0.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
2-(2-cyclopropylpropanoylamino)pentanoic acid
CID 83147334
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
2-(2-cyclopropylpropanoylamino)propanoic acid
CID 81456146
4-(2-cyclopropylpropanoylamino)-3-methoxybutanoic acid
CID 103153368
(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307198
(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66476655
3-(2-cyclopropylpropanoylamino)-2-methoxypropanoic acid
CID 106107430
(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 79384306
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
4-[(2-methylpropan-2-yl)oxy]-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120689181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid (CID 83146560) is (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)C(C)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is DEUXLSNWVFVALF-XDKWHASVSA-N. The full InChI is InChI=1S/C11H17NO5/c1-6(7-3-4-7)10(14)12-8(11(15)16)5-9(13)17-2/h6-8H,3-5H2,1-2H3,(H,12,14)(H,15,16)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid?
(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 83146560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).