ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate

C14H19NO3 — CID 70863317

IUPACethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C)[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)10(2)13(15-11(3)16)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3,(H,15,16)/t10-,13-/m0/s1
InChIKeyICPRRFOCNFVGCT-GWCFXTLKSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds5

About ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate

ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate (PubChem CID 70863317) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
PubChem CID70863317
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C)[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)10(2)13(15-11(3)16)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3,(H,15,16)/t10-,13-/m0/s1
InChIKeyICPRRFOCNFVGCT-GWCFXTLKSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
ethyl (2S)-2-phenylpropanoate
CID 7204861
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
CID 10956433
N-[(1S)-2,2-difluoro-1-phenylethyl]acetamide
CID 129415662
3-[2-(2-ethoxyethoxy)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219180
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate (CID 70863317) is ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate is CCOC(=O)[C@@H](C)[C@H](NC(C)=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate?
The InChIKey is ICPRRFOCNFVGCT-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-14(17)10(2)13(15-11(3)16)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3,(H,15,16)/t10-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate?
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 70863317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).