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

C13H17NO3 — CID 10609798

IUPACmethyl (2S,3R)-3-benzamido-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(13(16)17-3)10(2)14-12(15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyBYZNUXXGADAARK-VHSXEESVSA-N
MW235.28 g/mol
LogP1.61
Rot. Bonds4

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

methyl (2S,3R)-3-benzamido-2-methylbutanoate (PubChem CID 10609798) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S,3R)-3-benzamido-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-benzamido-2-methylbutanoate
PubChem CID10609798
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S,3R)-3-benzamido-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(13(16)17-3)10(2)14-12(15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyBYZNUXXGADAARK-VHSXEESVSA-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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Related Compounds

Betamipron
CID 71651
N-Benzoylaspartic acid
CID 95664
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CID 25354
N-benzoylglycinate
CID 4402710
Methyl hippurate
CID 14566
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
N-Isopropylbenzamide
CID 79503
N-(2-Methylpropyl)benzamide
CID 95140
N-Ethyl-3-toluamide
CID 93103
N-4-Piperidylbenzamide
CID 118120

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-benzamido-2-methylbutanoate?
The IUPAC name of methyl (2S,3R)-3-benzamido-2-methylbutanoate (CID 10609798) is methyl (2S,3R)-3-benzamido-2-methylbutanoate.
What is the SMILES notation for methyl (2S,3R)-3-benzamido-2-methylbutanoate?
The canonical SMILES for methyl (2S,3R)-3-benzamido-2-methylbutanoate is COC(=O)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-benzamido-2-methylbutanoate?
The InChIKey is BYZNUXXGADAARK-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(13(16)17-3)10(2)14-12(15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of methyl (2S,3R)-3-benzamido-2-methylbutanoate?
methyl (2S,3R)-3-benzamido-2-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,3R)-3-benzamido-2-methylbutanoate is sourced from PubChem (CID 10609798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).