1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate

C20H27NO6 — CID 45139929

IUPAC1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)11-12-18(23)26-14-16(13-15-9-7-6-8-10-15)21-19(24)27-20(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)/b12-11-/t16-/m0/s1
InChIKeyAQMDYOVSQCBIBZ-JNSOCZORSA-N
MW377.44 g/mol
LogP2.78
Rot. Bonds8

About 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate (PubChem CID 45139929) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate
PubChem CID45139929
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-5-25-17(22)11-12-18(23)26-14-16(13-15-9-7-6-8-10-15)21-19(24)27-20(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)/b12-11-/t16-/m0/s1
InChIKeyAQMDYOVSQCBIBZ-JNSOCZORSA-N
XLogP2.78
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 ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate (CID 45139929) is 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate?
The InChIKey is AQMDYOVSQCBIBZ-JNSOCZORSA-N. The full InChI is InChI=1S/C20H27NO6/c1-5-25-17(22)11-12-18(23)26-14-16(13-15-9-7-6-8-10-15)21-19(24)27-20(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,21,24)/b12-11-/t16-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate has a molecular weight of 377.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate is sourced from PubChem (CID 45139929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).