oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate

C9H17NO3S — CID 107774168

IUPACoxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate
SMILESN[C@H](CS)C(=O)OCC1CCOCC1
InChIInChI=1S/C9H17NO3S/c10-8(6-14)9(11)13-5-7-1-3-12-4-2-7/h7-8,14H,1-6,10H2/t8-/m1/s1
InChIKeyNCXFXYAWODQTGY-MRVPVSSYSA-N
MW219.31 g/mol
LogP0.21
Rot. Bonds4

About oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate

oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate (PubChem CID 107774168) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate
PubChem CID107774168
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nameoxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate
SMILESN[C@H](CS)C(=O)OCC1CCOCC1
InChIInChI=1S/C9H17NO3S/c10-8(6-14)9(11)13-5-7-1-3-12-4-2-7/h7-8,14H,1-6,10H2/t8-/m1/s1
InChIKeyNCXFXYAWODQTGY-MRVPVSSYSA-N
XLogP0.21
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

oxan-4-ylmethyl (2S)-2-amino-4-hydroxybutanoate
CID 107825386
oxan-4-ylmethyl (2R)-2-amino-4-methylpentanoate
CID 78989415
oxan-4-ylmethyl 2-sulfanylpropanoate
CID 107018736
oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 104902270
oxan-4-ylmethyl carbamate
CID 134587773
oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 104905857
oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate
CID 104983550
oxan-4-ylmethyl 2-amino-4-phenylbutanoate
CID 114918382
2-amino-3-(oxan-4-ylmethoxy)propanamide
CID 62384328
oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592
oxan-4-ylmethyl 6-amino-2-methylheptanoate
CID 65285134
oxan-4-ylmethyl 3-amino-2-methoxypropanoate
CID 106109501

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate?
The IUPAC name of oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate (CID 107774168) is oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate is N[C@H](CS)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate?
The InChIKey is NCXFXYAWODQTGY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO3S/c10-8(6-14)9(11)13-5-7-1-3-12-4-2-7/h7-8,14H,1-6,10H2/t8-/m1/s1.
What are the key properties of oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate?
oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate has a molecular weight of 219.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 107774168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).