ethyl (2S)-2-anilino-3-methylbutanoate

C13H19NO2 — CID 162420207

IUPACethyl (2S)-2-anilino-3-methylbutanoate
SMILESCCOC(=O)[C@@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)12(10(2)3)14-11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t12-/m0/s1
InChIKeyCIFATSQXQPUUEX-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.69
Rot. Bonds5

About ethyl (2S)-2-anilino-3-methylbutanoate

ethyl (2S)-2-anilino-3-methylbutanoate (PubChem CID 162420207) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl (2S)-2-anilino-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-anilino-3-methylbutanoate
PubChem CID162420207
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl (2S)-2-anilino-3-methylbutanoate
SMILESCCOC(=O)[C@@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)12(10(2)3)14-11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t12-/m0/s1
InChIKeyCIFATSQXQPUUEX-LBPRGKRZSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-anilino-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-anilino-3-methylbutanoate (CID 162420207) is ethyl (2S)-2-anilino-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-anilino-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-anilino-3-methylbutanoate is CCOC(=O)[C@@H](Nc1ccccc1)C(C)C.
What is the InChIKey of ethyl (2S)-2-anilino-3-methylbutanoate?
The InChIKey is CIFATSQXQPUUEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-16-13(15)12(10(2)3)14-11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-anilino-3-methylbutanoate?
ethyl (2S)-2-anilino-3-methylbutanoate has a molecular weight of 221.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-anilino-3-methylbutanoate is sourced from PubChem (CID 162420207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).