ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate

C9H18N2O3S — CID 650789

IUPACethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)CN
InChIInChI=1S/C9H18N2O3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyZBKUMGBVZLQGRO-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.25
Rot. Bonds7

About ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate

ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate (PubChem CID 650789) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate
PubChem CID650789
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)CN
InChIInChI=1S/C9H18N2O3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyZBKUMGBVZLQGRO-UHFFFAOYSA-N
XLogP-0.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate (CID 650789) is ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)CN.
What is the InChIKey of ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is ZBKUMGBVZLQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12).
What are the key properties of ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate?
ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 234.32 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).