ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate

C24H29NO4 — CID 10023609

IUPACethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-5-28-22(26)16-15-21(25-23(27)29-24(2,3)4)17-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-16,21H,5,17H2,1-4H3,(H,25,27)/b16-15+/t21-/m1/s1
InChIKeyNESDIZXQORQEEN-UFBKIKKCSA-N
MW395.50 g/mol
LogP4.91
Rot. Bonds7

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

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate (PubChem CID 10023609) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
PubChem CID10023609
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-5-28-22(26)16-15-21(25-23(27)29-24(2,3)4)17-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-16,21H,5,17H2,1-4H3,(H,25,27)/b16-15+/t21-/m1/s1
InChIKeyNESDIZXQORQEEN-UFBKIKKCSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 162533829
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate (CID 10023609) is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
The InChIKey is NESDIZXQORQEEN-UFBKIKKCSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-28-22(26)16-15-21(25-23(27)29-24(2,3)4)17-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-16,21H,5,17H2,1-4H3,(H,25,27)/b16-15+/t21-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate has a molecular weight of 395.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate is sourced from PubChem (CID 10023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).