ethyl (2S)-2-benzamidopropanoate

C12H15NO3 — CID 6995527

IUPACethyl (2S)-2-benzamidopropanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)9(2)13-11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyOJNMULJHNFYKCF-VIFPVBQESA-N
MW221.26 g/mol
LogP1.37
Rot. Bonds4

About ethyl (2S)-2-benzamidopropanoate

ethyl (2S)-2-benzamidopropanoate (PubChem CID 6995527) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzamidopropanoate
PubChem CID6995527
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (2S)-2-benzamidopropanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)9(2)13-11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyOJNMULJHNFYKCF-VIFPVBQESA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamidopropanoate?
The IUPAC name of ethyl (2S)-2-benzamidopropanoate (CID 6995527) is ethyl (2S)-2-benzamidopropanoate.
What is the SMILES notation for ethyl (2S)-2-benzamidopropanoate?
The canonical SMILES for ethyl (2S)-2-benzamidopropanoate is CCOC(=O)[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-benzamidopropanoate?
The InChIKey is OJNMULJHNFYKCF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-12(15)9(2)13-11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-benzamidopropanoate?
ethyl (2S)-2-benzamidopropanoate has a molecular weight of 221.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamidopropanoate is sourced from PubChem (CID 6995527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).