methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate

C9H19NO4S — CID 114369912

IUPACmethyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate
SMILESCOCC(N)C(CO)SCCC(=O)OC
InChIInChI=1S/C9H19NO4S/c1-13-6-7(10)8(5-11)15-4-3-9(12)14-2/h7-8,11H,3-6,10H2,1-2H3
InChIKeyIXVCVMMNQAGDSF-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.38
Rot. Bonds8

About methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate

methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate (PubChem CID 114369912) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate
PubChem CID114369912
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate
SMILESCOCC(N)C(CO)SCCC(=O)OC
InChIInChI=1S/C9H19NO4S/c1-13-6-7(10)8(5-11)15-4-3-9(12)14-2/h7-8,11H,3-6,10H2,1-2H3
InChIKeyIXVCVMMNQAGDSF-UHFFFAOYSA-N
XLogP-0.38
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate 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

3-amino-4-methoxy-2-(2-methylpropylsulfanyl)butan-1-ol
CID 114369839
3-amino-4-methoxy-2-methylsulfanylbutan-1-ol
CID 114370505
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol
CID 114370687
3-amino-2-(3-methoxypropylsulfanyl)-5-methylhexan-1-ol
CID 114370499
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
CID 63582149
methyl 3-(1-hydrazinyl-1-oxobutan-2-yl)sulfanylpropanoate
CID 63580664
3-amino-2-(3-methoxypropylsulfanyl)butan-1-ol
CID 64899616

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate (CID 114369912) is methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate is COCC(N)C(CO)SCCC(=O)OC.
What is the InChIKey of methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate?
The InChIKey is IXVCVMMNQAGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-13-6-7(10)8(5-11)15-4-3-9(12)14-2/h7-8,11H,3-6,10H2,1-2H3.
What are the key properties of methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate?
methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate has a molecular weight of 237.32 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate is sourced from PubChem (CID 114369912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).