6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate

C20H27NO6 — CID 141481393

IUPAC6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
SMILESCCOC(=O)/C=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)12-11-16(13-18(23)27-20(2,3)4)21-19(24)26-14-15-9-7-6-8-10-15/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)/b12-11+/t16-/m1/s1
InChIKeyCDGXATNWTKKOJZ-LPQFERQCSA-N
MW377.44 g/mol
LogP3.13
Rot. Bonds8

About 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate

6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate (PubChem CID 141481393) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
PubChem CID141481393
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
SMILESCCOC(=O)/C=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)12-11-16(13-18(23)27-20(2,3)4)21-19(24)26-14-15-9-7-6-8-10-15/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)/b12-11+/t16-/m1/s1
InChIKeyCDGXATNWTKKOJZ-LPQFERQCSA-N
XLogP3.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate
CID 45379734
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 87252193

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate?
The IUPAC name of 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate (CID 141481393) is 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate is CCOC(=O)/C=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate?
The InChIKey is CDGXATNWTKKOJZ-LPQFERQCSA-N. The full InChI is InChI=1S/C20H27NO6/c1-5-25-17(22)12-11-16(13-18(23)27-20(2,3)4)21-19(24)26-14-15-9-7-6-8-10-15/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)/b12-11+/t16-/m1/s1.
What are the key properties of 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate?
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate has a molecular weight of 377.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate is sourced from PubChem (CID 141481393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).