methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate

C9H17NO3S — CID 3112542

IUPACmethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(N)CSC1CCCCO1
InChIInChI=1S/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3
InChIKeyGRPHAWZXTVRODS-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate

methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate (PubChem CID 3112542) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate
PubChem CID3112542
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(N)CSC1CCCCO1
InChIInChI=1S/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3
InChIKeyGRPHAWZXTVRODS-UHFFFAOYSA-N
XLogP0.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate (CID 3112542) is methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate is COC(=O)C(N)CSC1CCCCO1.
What is the InChIKey of methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate?
The InChIKey is GRPHAWZXTVRODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3.
What are the key properties of methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate?
methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate has a molecular weight of 219.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate is sourced from PubChem (CID 3112542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).