ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate

C10H19NO4S — CID 153288741

IUPACethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)[C@@H](NC)[C@@H](C)O
InChIInChI=1S/C10H19NO4S/c1-4-15-8(13)5-6-16-10(14)9(11-3)7(2)12/h7,9,11-12H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyNHIHAEJIBNJSSC-APPZFPTMSA-N
MW249.33 g/mol
LogP0.17
Rot. Bonds7

About ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate

ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate (PubChem CID 153288741) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate
PubChem CID153288741
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Nameethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)[C@@H](NC)[C@@H](C)O
InChIInChI=1S/C10H19NO4S/c1-4-15-8(13)5-6-16-10(14)9(11-3)7(2)12/h7,9,11-12H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyNHIHAEJIBNJSSC-APPZFPTMSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]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

ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
CID 161497380
diethyl 4-(methylamino)heptanedioate
CID 88543894
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate
CID 101098095
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate
CID 14294148
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate (CID 153288741) is ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate is CCOC(=O)CCSC(=O)[C@@H](NC)[C@@H](C)O.
What is the InChIKey of ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate?
The InChIKey is NHIHAEJIBNJSSC-APPZFPTMSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-15-8(13)5-6-16-10(14)9(11-3)7(2)12/h7,9,11-12H,4-6H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate?
ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate has a molecular weight of 249.33 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate is sourced from PubChem (CID 153288741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).