(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate

C16H20NO4- — CID 7009100

IUPAC(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/p-1/b10-7+/t13-/m0/s1
InChIKeyOIMOFNCGPRURIA-RSPDNQDQSA-M
MW290.34 g/mol
LogP1.73
Rot. Bonds5

About (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate

(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate (PubChem CID 7009100) has the molecular formula C16H20NO4- and a molecular weight of 290.34 g/mol. Its IUPAC name is (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate.

Molecular Properties

Compound Name(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
PubChem CID7009100
Molecular FormulaC16H20NO4-
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/p-1/b10-7+/t13-/m0/s1
InChIKeyOIMOFNCGPRURIA-RSPDNQDQSA-M
XLogP1.73
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
CID 78088559
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 123282523
5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
CID 89203817
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078
carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 161305895
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
CID 100974902
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86306195

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
The IUPAC name of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate (CID 7009100) is (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate.
What is the SMILES notation for (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
The canonical SMILES for (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate is CC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)[O-].
What is the InChIKey of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
The InChIKey is OIMOFNCGPRURIA-RSPDNQDQSA-M. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/p-1/b10-7+/t13-/m0/s1.
What are the key properties of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate has a molecular weight of 290.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate is sourced from PubChem (CID 7009100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).