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

C12H19NO5 — CID 82841055

IUPAC(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-9(14)6-8(11(16)17)13-10(15)7-4-5-7/h7-8H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyZEQOLVFCXJKNNE-QMMMGPOBSA-N
MW257.29 g/mol
LogP0.70
Rot. Bonds5

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

(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 82841055) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID82841055
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-9(14)6-8(11(16)17)13-10(15)7-4-5-7/h7-8H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyZEQOLVFCXJKNNE-QMMMGPOBSA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
(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
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
4-amino-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 43092294
(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
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841944
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 82841055) is (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is ZEQOLVFCXJKNNE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-9(14)6-8(11(16)17)13-10(15)7-4-5-7/h7-8H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 82841055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).