methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate

C16H21NO3 — CID 15408383

IUPACmethyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate
SMILESCC[C@@H](/C=C/c1ccccc1)[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-4-14(11-10-13-8-6-5-7-9-13)15(16(19)20-3)17-12(2)18/h5-11,14-15H,4H2,1-3H3,(H,17,18)/b11-10+/t14-,15+/m0/s1
InChIKeyCRVCETPYINFEAC-KZGTWKPJSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds6

About methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate

methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate (PubChem CID 15408383) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate
PubChem CID15408383
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate
SMILESCC[C@@H](/C=C/c1ccccc1)[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-4-14(11-10-13-8-6-5-7-9-13)15(16(19)20-3)17-12(2)18/h5-11,14-15H,4H2,1-3H3,(H,17,18)/b11-10+/t14-,15+/m0/s1
InChIKeyCRVCETPYINFEAC-KZGTWKPJSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
methyl 2-acetamido-4-ethyl-3-phenylhexanoate
CID 85321757
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
methyl (2S)-3-phenyl-2-[[(E,3R)-1-phenylpent-1-en-3-yl]amino]propanoate
CID 134848197
(1-acetamido-2-methoxy-2-oxoethyl)-triphenylphosphanium
CID 11202417
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate (CID 15408383) is methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate is CC[C@@H](/C=C/c1ccccc1)[C@@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate?
The InChIKey is CRVCETPYINFEAC-KZGTWKPJSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-14(11-10-13-8-6-5-7-9-13)15(16(19)20-3)17-12(2)18/h5-11,14-15H,4H2,1-3H3,(H,17,18)/b11-10+/t14-,15+/m0/s1.
What are the key properties of methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate?
methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate is sourced from PubChem (CID 15408383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).