methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate

C11H18N2O3 — CID 25197703

IUPACmethyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(CC#N)C(C)=O
InChIInChI=1S/C11H18N2O3/c1-8(2)7-10(11(15)16-4)13(6-5-12)9(3)14/h8,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyURYHHTDOQZOHOX-JTQLQIEISA-N
MW226.28 g/mol
LogP0.95
Rot. Bonds5

About methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate

methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate (PubChem CID 25197703) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate
PubChem CID25197703
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(CC#N)C(C)=O
InChIInChI=1S/C11H18N2O3/c1-8(2)7-10(11(15)16-4)13(6-5-12)9(3)14/h8,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyURYHHTDOQZOHOX-JTQLQIEISA-N
XLogP0.95
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate (CID 25197703) is methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(CC#N)C(C)=O.
What is the InChIKey of methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate?
The InChIKey is URYHHTDOQZOHOX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)7-10(11(15)16-4)13(6-5-12)9(3)14/h8,10H,6-7H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate?
methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate has a molecular weight of 226.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate is sourced from PubChem (CID 25197703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).