methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate

C11H17NO3S — CID 99793358

IUPACmethyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)[C@H](NCc1sccc1C)[C@H](C)O
InChIInChI=1S/C11H17NO3S/c1-7-4-5-16-9(7)6-12-10(8(2)13)11(14)15-3/h4-5,8,10,12-13H,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyUNABMBVEAJTLMJ-WCBMZHEXSA-N
MW243.33 g/mol
LogP1.07
Rot. Bonds5

About methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate

methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate (PubChem CID 99793358) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate
PubChem CID99793358
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)[C@H](NCc1sccc1C)[C@H](C)O
InChIInChI=1S/C11H17NO3S/c1-7-4-5-16-9(7)6-12-10(8(2)13)11(14)15-3/h4-5,8,10,12-13H,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyUNABMBVEAJTLMJ-WCBMZHEXSA-N
XLogP1.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate 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-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
N,N-dimethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43573926
N-ethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43400102
methyl (2R,3R)-3-hydroxy-2-[(5-methylfuran-2-yl)methylamino]butanoate
CID 99793360
3-methyl-2-N-[(3-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 106345068
2-[(3-methylthiophen-2-yl)methylamino]-N-phenylpropanamide
CID 112726245
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
methyl (2R,3S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 99834931
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
CID 99793349
N-(2-methylbutan-2-yl)-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 113221911
2-[(3-methylthiophen-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400029

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate (CID 99793358) is methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate is COC(=O)[C@H](NCc1sccc1C)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate?
The InChIKey is UNABMBVEAJTLMJ-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7-4-5-16-9(7)6-12-10(8(2)13)11(14)15-3/h4-5,8,10,12-13H,6H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate?
methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate has a molecular weight of 243.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate is sourced from PubChem (CID 99793358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).