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

C19H27NO5 — CID 134864361

IUPACethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-5-24-17(21)12-11-16(20-18(22)25-19(2,3)4)14-23-13-15-9-7-6-8-10-15/h6-12,16H,5,13-14H2,1-4H3,(H,20,22)/b12-11+/t16-/m0/s1
InChIKeyCEXRFYDYJGWEAF-PCUGXKRQSA-N
MW349.43 g/mol
LogP3.22
Rot. Bonds8

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

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate (PubChem CID 134864361) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
PubChem CID134864361
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-5-24-17(21)12-11-16(20-18(22)25-19(2,3)4)14-23-13-15-9-7-6-8-10-15/h6-12,16H,5,13-14H2,1-4H3,(H,20,22)/b12-11+/t16-/m0/s1
InChIKeyCEXRFYDYJGWEAF-PCUGXKRQSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
benzyl (2S)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23378121
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate (CID 134864361) is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate is CCOC(=O)/C=C/[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate?
The InChIKey is CEXRFYDYJGWEAF-PCUGXKRQSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-24-17(21)12-11-16(20-18(22)25-19(2,3)4)14-23-13-15-9-7-6-8-10-15/h6-12,16H,5,13-14H2,1-4H3,(H,20,22)/b12-11+/t16-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate?
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate is sourced from PubChem (CID 134864361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).