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

C8H15NO4 — CID 7016377

IUPAC(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKeyPUWCNJZIFKBDJQ-YFKPBYRVSA-N
MW189.21 g/mol
LogP0.13
Rot. Bonds3

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

(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 7016377) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID7016377
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKeyPUWCNJZIFKBDJQ-YFKPBYRVSA-N
XLogP0.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 7016377) is (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is PUWCNJZIFKBDJQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 7016377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).