methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate

C10H18N2O5S — CID 58969185

IUPACmethyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C(CSC)NC(C)=O
InChIInChI=1S/C10H18N2O5S/c1-6(14)11-8(5-18-3)9(15)12-7(4-13)10(16)17-2/h7-8,13H,4-5H2,1-3H3,(H,11,14)(H,12,15)
InChIKeyUEAOPYTWVMEKIQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.50
Rot. Bonds7

About methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate

methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate (PubChem CID 58969185) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate
PubChem CID58969185
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Namemethyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C(CSC)NC(C)=O
InChIInChI=1S/C10H18N2O5S/c1-6(14)11-8(5-18-3)9(15)12-7(4-13)10(16)17-2/h7-8,13H,4-5H2,1-3H3,(H,11,14)(H,12,15)
InChIKeyUEAOPYTWVMEKIQ-UHFFFAOYSA-N
XLogP-1.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate (CID 58969185) is methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)C(CSC)NC(C)=O.
What is the InChIKey of methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
The InChIKey is UEAOPYTWVMEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-6(14)11-8(5-18-3)9(15)12-7(4-13)10(16)17-2/h7-8,13H,4-5H2,1-3H3,(H,11,14)(H,12,15).
What are the key properties of methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate has a molecular weight of 278.33 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetamido-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 58969185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).