(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid

C13H21NO5 — CID 66476655

IUPAC(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C1C(C)(C)C1(C)C)C(=O)O
InChIInChI=1S/C13H21NO5/c1-12(2)9(13(12,3)4)10(16)14-7(11(17)18)6-8(15)19-5/h7,9H,6H2,1-5H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyBZGMLDCNYOMQKA-ZETCQYMHSA-N
MW271.31 g/mol
LogP0.80
Rot. Bonds5

About (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid

(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid (PubChem CID 66476655) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
PubChem CID66476655
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C1C(C)(C)C1(C)C)C(=O)O
InChIInChI=1S/C13H21NO5/c1-12(2)9(13(12,3)4)10(16)14-7(11(17)18)6-8(15)19-5/h7,9H,6H2,1-5H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyBZGMLDCNYOMQKA-ZETCQYMHSA-N
XLogP0.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66477995
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 79384306
(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid
CID 106892384
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
CID 83146560
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid (CID 66476655) is (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid is COC(=O)C[C@H](NC(=O)C1C(C)(C)C1(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
The InChIKey is BZGMLDCNYOMQKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2)9(13(12,3)4)10(16)14-7(11(17)18)6-8(15)19-5/h7,9H,6H2,1-5H3,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid has a molecular weight of 271.31 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 66476655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).