methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate

C12H18N2O4S2 — CID 103957888

IUPACmethyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
SMILESCOC(=O)C(O)CNC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C12H18N2O4S2/c1-8-14-9(7-20-8)6-19-4-3-11(16)13-5-10(15)12(17)18-2/h7,10,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyUAAPVSJZZYWSEQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.72
Rot. Bonds8

About methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate

methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate (PubChem CID 103957888) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
PubChem CID103957888
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Namemethyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
SMILESCOC(=O)C(O)CNC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C12H18N2O4S2/c1-8-14-9(7-20-8)6-19-4-3-11(16)13-5-10(15)12(17)18-2/h7,10,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyUAAPVSJZZYWSEQ-UHFFFAOYSA-N
XLogP0.72
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate with MolForge

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 107832873
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
N-[(3-methyloxetan-3-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 78957332
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate (CID 103957888) is methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate is COC(=O)C(O)CNC(=O)CCSCc1csc(C)n1.
What is the InChIKey of methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate?
The InChIKey is UAAPVSJZZYWSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-8-14-9(7-20-8)6-19-4-3-11(16)13-5-10(15)12(17)18-2/h7,10,15H,3-6H2,1-2H3,(H,13,16).
What are the key properties of methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate?
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate has a molecular weight of 318.42 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate is sourced from PubChem (CID 103957888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).