(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C13H23NO6 — CID 7010517

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/t8-/m0/s1
InChIKeyRAUQRYTYJIYLTF-QMMMGPOBSA-N
MW289.33 g/mol
LogP1.70
Rot. Bonds4

About (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 7010517) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID7010517
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/t8-/m0/s1
InChIKeyRAUQRYTYJIYLTF-QMMMGPOBSA-N
XLogP1.70
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 7010517) is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is RAUQRYTYJIYLTF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7010517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).