tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

C23H36N2O4 — CID 51348114

IUPACtert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H](CCCNC(=O)OC(C)(C)C)NCc1ccccc1
InChIInChI=1S/C23H36N2O4/c1-22(2,3)28-20(26)15-14-19(25-17-18-11-8-7-9-12-18)13-10-16-24-21(27)29-23(4,5)6/h7-9,11-12,14-15,19,25H,10,13,16-17H2,1-6H3,(H,24,27)/b15-14+/t19-/m0/s1
InChIKeyZXKGDURVYOQVIS-IQGVVSCOSA-N
MW404.55 g/mol
LogP4.35
Rot. Bonds9

About tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 51348114) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID51348114
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H](CCCNC(=O)OC(C)(C)C)NCc1ccccc1
InChIInChI=1S/C23H36N2O4/c1-22(2,3)28-20(26)15-14-19(25-17-18-11-8-7-9-12-18)13-10-16-24-21(27)29-23(4,5)6/h7-9,11-12,14-15,19,25H,10,13,16-17H2,1-6H3,(H,24,27)/b15-14+/t19-/m0/s1
InChIKeyZXKGDURVYOQVIS-IQGVVSCOSA-N
XLogP4.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
CID 75145950
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
benzyl N-[(3S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohex-1-en-3-yl]carbamate
CID 134874199
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 51348114) is tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is CC(C)(C)OC(=O)/C=C/[C@H](CCCNC(=O)OC(C)(C)C)NCc1ccccc1.
What is the InChIKey of tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is ZXKGDURVYOQVIS-IQGVVSCOSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-22(2,3)28-20(26)15-14-19(25-17-18-11-8-7-9-12-18)13-10-16-24-21(27)29-23(4,5)6/h7-9,11-12,14-15,19,25H,10,13,16-17H2,1-6H3,(H,24,27)/b15-14+/t19-/m0/s1.
What are the key properties of tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 404.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 51348114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).