(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid

C12H23NO5 — CID 154928929

IUPAC(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
SMILESC[C@H](CCOC[C@H](N)C(=O)O)OC1CCCCO1
InChIInChI=1S/C12H23NO5/c1-9(18-11-4-2-3-6-17-11)5-7-16-8-10(13)12(14)15/h9-11H,2-8,13H2,1H3,(H,14,15)/t9-,10+,11?/m1/s1
InChIKeyKQHIERKUZTTWOT-JKIOLJMWSA-N
MW261.32 g/mol
LogP0.74
Rot. Bonds8

About (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid

(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid (PubChem CID 154928929) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
PubChem CID154928929
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
SMILESC[C@H](CCOC[C@H](N)C(=O)O)OC1CCCCO1
InChIInChI=1S/C12H23NO5/c1-9(18-11-4-2-3-6-17-11)5-7-16-8-10(13)12(14)15/h9-11H,2-8,13H2,1H3,(H,14,15)/t9-,10+,11?/m1/s1
InChIKeyKQHIERKUZTTWOT-JKIOLJMWSA-N
XLogP0.74
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
3-(oxan-2-yloxy)butanoic acid
CID 14279636
(3R)-3-[(2R)-oxan-2-yl]oxybutan-1-amine
CID 98010101
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
2-(oxan-2-yloxy)propanoic acid
CID 542280
2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid
CID 166790046
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate
CID 156903462
2-butan-2-yloxyoxane
CID 559028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid (CID 154928929) is (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid is C[C@H](CCOC[C@H](N)C(=O)O)OC1CCCCO1.
What is the InChIKey of (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid?
The InChIKey is KQHIERKUZTTWOT-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H23NO5/c1-9(18-11-4-2-3-6-17-11)5-7-16-8-10(13)12(14)15/h9-11H,2-8,13H2,1H3,(H,14,15)/t9-,10+,11?/m1/s1.
What are the key properties of (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid?
(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid is sourced from PubChem (CID 154928929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).