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

C8H17NO3 — CID 141112956

IUPAC(3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)O[C@H](CN)CC(=O)O
InChIInChI=1S/C8H17NO3/c1-8(2,3)12-6(5-9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyRQJYMOYTNWVDHT-LURJTMIESA-N
MW175.23 g/mol
LogP0.60
Rot. Bonds4

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

(3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 141112956) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID141112956
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name(3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)O[C@H](CN)CC(=O)O
InChIInChI=1S/C8H17NO3/c1-8(2,3)12-6(5-9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyRQJYMOYTNWVDHT-LURJTMIESA-N
XLogP0.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 141112956) is (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)O[C@H](CN)CC(=O)O.
What is the InChIKey of (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is RQJYMOYTNWVDHT-LURJTMIESA-N. The full InChI is InChI=1S/C8H17NO3/c1-8(2,3)12-6(5-9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 175.23 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 141112956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).