cyanomethyl (2S)-2-benzamido-4-methylpentanoate

C15H18N2O3 — CID 90672840

IUPACcyanomethyl (2S)-2-benzamido-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C15H18N2O3/c1-11(2)10-13(15(19)20-9-8-16)17-14(18)12-6-4-3-5-7-12/h3-7,11,13H,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyOTOMXQSNMUBKIB-ZDUSSCGKSA-N
MW274.32 g/mol
LogP1.90
Rot. Bonds6

About cyanomethyl (2S)-2-benzamido-4-methylpentanoate

cyanomethyl (2S)-2-benzamido-4-methylpentanoate (PubChem CID 90672840) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyanomethyl (2S)-2-benzamido-4-methylpentanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-benzamido-4-methylpentanoate
PubChem CID90672840
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyanomethyl (2S)-2-benzamido-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C15H18N2O3/c1-11(2)10-13(15(19)20-9-8-16)17-14(18)12-6-4-3-5-7-12/h3-7,11,13H,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyOTOMXQSNMUBKIB-ZDUSSCGKSA-N
XLogP1.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-benzamido-4-methylpentanoate?
The IUPAC name of cyanomethyl (2S)-2-benzamido-4-methylpentanoate (CID 90672840) is cyanomethyl (2S)-2-benzamido-4-methylpentanoate.
What is the SMILES notation for cyanomethyl (2S)-2-benzamido-4-methylpentanoate?
The canonical SMILES for cyanomethyl (2S)-2-benzamido-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-benzamido-4-methylpentanoate?
The InChIKey is OTOMXQSNMUBKIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(2)10-13(15(19)20-9-8-16)17-14(18)12-6-4-3-5-7-12/h3-7,11,13H,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-benzamido-4-methylpentanoate?
cyanomethyl (2S)-2-benzamido-4-methylpentanoate has a molecular weight of 274.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-benzamido-4-methylpentanoate is sourced from PubChem (CID 90672840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).