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

C14H19NO3 — CID 162414540

IUPACethyl (2S,3R)-3-benzamido-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)10(2)11(3)15-13(16)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyRNYXCXCBQDFANV-WDEREUQCSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds5

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

ethyl (2S,3R)-3-benzamido-2-methylbutanoate (PubChem CID 162414540) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (2S,3R)-3-benzamido-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-benzamido-2-methylbutanoate
PubChem CID162414540
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (2S,3R)-3-benzamido-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)10(2)11(3)15-13(16)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyRNYXCXCBQDFANV-WDEREUQCSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12773376
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CID 72736950
ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
CID 95782351
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
propyl 2-benzamidopropanoate
CID 71628004
ethyl 2-(2-benzoylhydrazinyl)propanoate
CID 19432092
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate
CID 136718552
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 112700980
N-(1-ethoxypropan-2-yl)benzamide
CID 47903637

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-benzamido-2-methylbutanoate?
The IUPAC name of ethyl (2S,3R)-3-benzamido-2-methylbutanoate (CID 162414540) is ethyl (2S,3R)-3-benzamido-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-benzamido-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3R)-3-benzamido-2-methylbutanoate is CCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-benzamido-2-methylbutanoate?
The InChIKey is RNYXCXCBQDFANV-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-14(17)10(2)11(3)15-13(16)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-benzamido-2-methylbutanoate?
ethyl (2S,3R)-3-benzamido-2-methylbutanoate has a molecular weight of 249.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-benzamido-2-methylbutanoate is sourced from PubChem (CID 162414540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).