(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C13H21NO5 — CID 82840627

IUPAC(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-10(15)7-9(12(17)18)14-11(16)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyVVAHUCFKOLOYSX-VIFPVBQESA-N
MW271.31 g/mol
LogP1.09
Rot. Bonds5

About (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 82840627) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID82840627
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-10(15)7-9(12(17)18)14-11(16)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyVVAHUCFKOLOYSX-VIFPVBQESA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 82841692
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
CID 82841057
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
CID 82814294
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
tert-butyl 2-(cyclopentanecarbonylamino)acetate
CID 123696523
(2R)-2-(cyclobutanecarbonylamino)-4-hydroxybutanoic acid
CID 107823219
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
CID 81077203
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 82840627) is (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VVAHUCFKOLOYSX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-10(15)7-9(12(17)18)14-11(16)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 82840627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).