ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate

C12H25NO3S — CID 107771748

IUPACethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)O)C(=O)OCC
InChIInChI=1S/C12H25NO3S/c1-5-7-13-11(12(15)16-6-2)8-17-10(4)9(3)14/h9-11,13-14H,5-8H2,1-4H3
InChIKeyCVPVBNBTFGYZDO-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.42
Rot. Bonds9

About ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate

ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate (PubChem CID 107771748) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate
PubChem CID107771748
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nameethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)O)C(=O)OCC
InChIInChI=1S/C12H25NO3S/c1-5-7-13-11(12(15)16-6-2)8-17-10(4)9(3)14/h9-11,13-14H,5-8H2,1-4H3
InChIKeyCVPVBNBTFGYZDO-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate 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

ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755655
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate
CID 102925707
ethyl 4-[methyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 63029941
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 4-[methyl(3-methylbutyl)amino]-2-(propylamino)butanoate
CID 63055201
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
ethyl 4-[ethyl(methyl)amino]-2-(propylamino)butanoate
CID 63028998
ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate
CID 107755810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate (CID 107771748) is ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSC(C)C(C)O)C(=O)OCC.
What is the InChIKey of ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is CVPVBNBTFGYZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-5-7-13-11(12(15)16-6-2)8-17-10(4)9(3)14/h9-11,13-14H,5-8H2,1-4H3.
What are the key properties of ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate?
ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 263.40 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 107771748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).