tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

C24H35NO6 — CID 134838601

IUPACtert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(C/C=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO6/c1-8-29-21(27)19(17-18-13-10-9-11-14-18)25(22(28)31-24(5,6)7)16-12-15-20(26)30-23(2,3)4/h9-15,19H,8,16-17H2,1-7H3/b15-12+/t19-/m0/s1
InChIKeyWCCNVSLQRIUDRF-QZEGLACASA-N
MW433.55 g/mol
LogP4.30
Rot. Bonds8

About tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (PubChem CID 134838601) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
PubChem CID134838601
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Nametert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(C/C=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO6/c1-8-29-21(27)19(17-18-13-10-9-11-14-18)25(22(28)31-24(5,6)7)16-12-15-20(26)30-23(2,3)4/h9-15,19H,8,16-17H2,1-7H3/b15-12+/t19-/m0/s1
InChIKeyWCCNVSLQRIUDRF-QZEGLACASA-N
XLogP4.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
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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Launch Full Analysis

Related Compounds

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CID 194391
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CID 10619827
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
ethyl 2-methyl-1-[(E)-3-phenylprop-2-enoyl]azepane-2-carboxylate
CID 49792787
methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745559
(Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 10018854
(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 11151331
ethyl (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
CID 45139931
1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate
CID 45139929
[(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
CID 11231515
[(3R)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
CID 101162865
[(E)-2-methyl-3-phenylprop-2-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338115

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (CID 134838601) is tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is CCOC(=O)[C@H](Cc1ccccc1)N(C/C=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The InChIKey is WCCNVSLQRIUDRF-QZEGLACASA-N. The full InChI is InChI=1S/C24H35NO6/c1-8-29-21(27)19(17-18-13-10-9-11-14-18)25(22(28)31-24(5,6)7)16-12-15-20(26)30-23(2,3)4/h9-15,19H,8,16-17H2,1-7H3/b15-12+/t19-/m0/s1.
What are the key properties of tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate has a molecular weight of 433.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is sourced from PubChem (CID 134838601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).