methyl (2S)-2-benzamido-3-methylbutanoate

C13H17NO3 — CID 683980

IUPACmethyl (2S)-2-benzamido-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyORTKTVHSBAJGTR-NSHDSACASA-N
MW235.28 g/mol
LogP1.61
Rot. Bonds4

About methyl (2S)-2-benzamido-3-methylbutanoate

methyl (2S)-2-benzamido-3-methylbutanoate (PubChem CID 683980) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-3-methylbutanoate
PubChem CID683980
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S)-2-benzamido-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyORTKTVHSBAJGTR-NSHDSACASA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-benzamido-3-methylbutanoate (CID 683980) is methyl (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-benzamido-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is ORTKTVHSBAJGTR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-3-methylbutanoate?
methyl (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 235.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 683980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).