prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate

C18H21NO5 — CID 102186140

IUPACprop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
SMILESC=CCOC(=O)C(C(C)=O)[C@@H](/C=C/c1ccccc1)NC(=O)OC
InChIInChI=1S/C18H21NO5/c1-4-12-24-17(21)16(13(2)20)15(19-18(22)23-3)11-10-14-8-6-5-7-9-14/h4-11,15-16H,1,12H2,2-3H3,(H,19,22)/b11-10+/t15-,16?/m1/s1
InChIKeyGAFJXCFUYIXITD-BBPVFGCBSA-N
MW331.37 g/mol
LogP2.36
Rot. Bonds8

About prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate

prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate (PubChem CID 102186140) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
PubChem CID102186140
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameprop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
SMILESC=CCOC(=O)C(C(C)=O)[C@@H](/C=C/c1ccccc1)NC(=O)OC
InChIInChI=1S/C18H21NO5/c1-4-12-24-17(21)16(13(2)20)15(19-18(22)23-3)11-10-14-8-6-5-7-9-14/h4-11,15-16H,1,12H2,2-3H3,(H,19,22)/b11-10+/t15-,16?/m1/s1
InChIKeyGAFJXCFUYIXITD-BBPVFGCBSA-N
XLogP2.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
CID 102186142
prop-2-enyl 2-(methylamino)-4-phenylbut-3-enoate
CID 67624373
methyl N-[(E,3S,4S)-1-phenyl-4-trimethylsilyloxypent-1-en-3-yl]carbamate
CID 101242323
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
CID 146187249
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate
CID 15408383
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The IUPAC name of prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate (CID 102186140) is prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate.
What is the SMILES notation for prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The canonical SMILES for prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate is C=CCOC(=O)C(C(C)=O)[C@@H](/C=C/c1ccccc1)NC(=O)OC.
What is the InChIKey of prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The InChIKey is GAFJXCFUYIXITD-BBPVFGCBSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-12-24-17(21)16(13(2)20)15(19-18(22)23-3)11-10-14-8-6-5-7-9-14/h4-11,15-16H,1,12H2,2-3H3,(H,19,22)/b11-10+/t15-,16?/m1/s1.
What are the key properties of prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate has a molecular weight of 331.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate is sourced from PubChem (CID 102186140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).