(2S)-2-(oxan-4-ylmethylamino)propanoic acid

C9H17NO3 — CID 83194902

IUPAC(2S)-2-(oxan-4-ylmethylamino)propanoic acid
SMILESC[C@H](NCC1CCOCC1)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(11)12)10-6-8-2-4-13-5-3-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyIBTFNALZMBVXOF-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.48
Rot. Bonds4

About (2S)-2-(oxan-4-ylmethylamino)propanoic acid

(2S)-2-(oxan-4-ylmethylamino)propanoic acid (PubChem CID 83194902) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-(oxan-4-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(oxan-4-ylmethylamino)propanoic acid
PubChem CID83194902
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-(oxan-4-ylmethylamino)propanoic acid
SMILESC[C@H](NCC1CCOCC1)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(11)12)10-6-8-2-4-13-5-3-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyIBTFNALZMBVXOF-ZETCQYMHSA-N
XLogP0.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxan-4-ylmethylamino)propanoic acid?
The IUPAC name of (2S)-2-(oxan-4-ylmethylamino)propanoic acid (CID 83194902) is (2S)-2-(oxan-4-ylmethylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(oxan-4-ylmethylamino)propanoic acid?
The canonical SMILES for (2S)-2-(oxan-4-ylmethylamino)propanoic acid is C[C@H](NCC1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-(oxan-4-ylmethylamino)propanoic acid?
The InChIKey is IBTFNALZMBVXOF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(9(11)12)10-6-8-2-4-13-5-3-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(oxan-4-ylmethylamino)propanoic acid?
(2S)-2-(oxan-4-ylmethylamino)propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxan-4-ylmethylamino)propanoic acid is sourced from PubChem (CID 83194902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).