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

C8H16N2O4S — CID 146049789

IUPACmethyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C(N)CSC
InChIInChI=1S/C8H16N2O4S/c1-14-8(13)6(3-11)10-7(12)5(9)4-15-2/h5-6,11H,3-4,9H2,1-2H3,(H,10,12)
InChIKeyBLDNOUKDZUJYCU-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.67
Rot. Bonds6

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

methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate (PubChem CID 146049789) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate
PubChem CID146049789
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C(N)CSC
InChIInChI=1S/C8H16N2O4S/c1-14-8(13)6(3-11)10-7(12)5(9)4-15-2/h5-6,11H,3-4,9H2,1-2H3,(H,10,12)
InChIKeyBLDNOUKDZUJYCU-UHFFFAOYSA-N
XLogP-1.67
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate (CID 146049789) is methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)C(N)CSC.
What is the InChIKey of methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
The InChIKey is BLDNOUKDZUJYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-14-8(13)6(3-11)10-7(12)5(9)4-15-2/h5-6,11H,3-4,9H2,1-2H3,(H,10,12).
What are the key properties of methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate?
methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate has a molecular weight of 236.29 g/mol, XLogP of -1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3-methylsulfanylpropanoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 146049789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).