ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate

C20H29NO5 — CID 44597263

IUPACethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO5/c1-5-25-17(23)13-9-12-16(14-22)18(15-10-7-6-8-11-15)21-19(24)26-20(2,3)4/h6-11,13,16,18,22H,5,12,14H2,1-4H3,(H,21,24)/b13-9+/t16-,18-/m1/s1
InChIKeyNMJQIQGLCMFSHW-KQHUNKBVSA-N
MW363.45 g/mol
LogP3.37
Rot. Bonds8

About ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate

ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate (PubChem CID 44597263) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
PubChem CID44597263
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nameethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO5/c1-5-25-17(23)13-9-12-16(14-22)18(15-10-7-6-8-11-15)21-19(24)26-20(2,3)4/h6-11,13,16,18,22H,5,12,14H2,1-4H3,(H,21,24)/b13-9+/t16-,18-/m1/s1
InChIKeyNMJQIQGLCMFSHW-KQHUNKBVSA-N
XLogP3.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate with MolForge

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Related Compounds

tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
ethyl (2R,3R)-2-[dimethyl(phenyl)silyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10550433
tert-butyl N-[(E)-4-hydroxy-1-phenylbut-2-enyl]carbamate
CID 23293154
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The IUPAC name of ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate (CID 44597263) is ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The canonical SMILES for ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate is CCOC(=O)/C=C/C[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The InChIKey is NMJQIQGLCMFSHW-KQHUNKBVSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-25-17(23)13-9-12-16(14-22)18(15-10-7-6-8-11-15)21-19(24)26-20(2,3)4/h6-11,13,16,18,22H,5,12,14H2,1-4H3,(H,21,24)/b13-9+/t16-,18-/m1/s1.
What are the key properties of ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate has a molecular weight of 363.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate is sourced from PubChem (CID 44597263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).