tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C23H26ClNO4 — CID 11189223

IUPACtert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/c1ccc(Cl)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H26ClNO4/c1-23(2,3)29-21(26)20(11-7-10-17-12-14-19(24)15-13-17)25-22(27)28-16-18-8-5-4-6-9-18/h4-10,12-15,20H,11,16H2,1-3H3,(H,25,27)/b10-7+/t20-/m0/s1
InChIKeyHFOCQUSMGYHMIY-OSICKASQSA-N
MW415.92 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate

tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 11189223) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID11189223
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Nametert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/c1ccc(Cl)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H26ClNO4/c1-23(2,3)29-21(26)20(11-7-10-17-12-14-19(24)15-13-17)25-22(27)28-16-18-8-5-4-6-9-18/h4-10,12-15,20H,11,16H2,1-3H3,(H,25,27)/b10-7+/t20-/m0/s1
InChIKeyHFOCQUSMGYHMIY-OSICKASQSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid
CID 89120399

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 11189223) is tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate is CC(C)(C)OC(=O)[C@H](C/C=C/c1ccc(Cl)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is HFOCQUSMGYHMIY-OSICKASQSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-23(2,3)29-21(26)20(11-7-10-17-12-14-19(24)15-13-17)25-22(27)28-16-18-8-5-4-6-9-18/h4-10,12-15,20H,11,16H2,1-3H3,(H,25,27)/b10-7+/t20-/m0/s1.
What are the key properties of tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 415.92 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 11189223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).