methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate

C10H16N2O4 — CID 107856870

IUPACmethyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C(C#N)C(C)C
InChIInChI=1S/C10H16N2O4/c1-6(2)7(4-11)9(14)12-8(5-13)10(15)16-3/h6-8,13H,5H2,1-3H3,(H,12,14)
InChIKeyBVLAUAYXWXPJJW-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.57
Rot. Bonds5

About methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate

methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate (PubChem CID 107856870) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate
PubChem CID107856870
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C(C#N)C(C)C
InChIInChI=1S/C10H16N2O4/c1-6(2)7(4-11)9(14)12-8(5-13)10(15)16-3/h6-8,13H,5H2,1-3H3,(H,12,14)
InChIKeyBVLAUAYXWXPJJW-UHFFFAOYSA-N
XLogP-0.57
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate (CID 107856870) is methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)C(C#N)C(C)C.
What is the InChIKey of methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate?
The InChIKey is BVLAUAYXWXPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(2)7(4-11)9(14)12-8(5-13)10(15)16-3/h6-8,13H,5H2,1-3H3,(H,12,14).
What are the key properties of methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate?
methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate has a molecular weight of 228.25 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 107856870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).