tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate

C23H34N2O6 — CID 10574846

IUPACtert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(CCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O6/c1-22(2,3)30-19(26)13-12-18(25-21(28)31-23(4,5)6)14-15-24-20(27)29-16-17-10-8-7-9-11-17/h7-13,18H,14-16H2,1-6H3,(H,24,27)(H,25,28)/b13-12+
InChIKeyUDMCGBFYLKCFMS-OUKQBFOZSA-N
MW434.53 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate

tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 10574846) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
PubChem CID10574846
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Nametert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(CCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O6/c1-22(2,3)30-19(26)13-12-18(25-21(28)31-23(4,5)6)14-15-24-20(27)29-16-17-10-8-7-9-11-17/h7-13,18H,14-16H2,1-6H3,(H,24,27)(H,25,28)/b13-12+
InChIKeyUDMCGBFYLKCFMS-OUKQBFOZSA-N
XLogP4.09
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 51348114
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
(2S)-4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 161141671
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 71717699
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate?
The IUPAC name of tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate (CID 10574846) is tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate is CC(C)(C)OC(=O)/C=C/C(CCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate?
The InChIKey is UDMCGBFYLKCFMS-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-22(2,3)30-19(26)13-12-18(25-21(28)31-23(4,5)6)14-15-24-20(27)29-16-17-10-8-7-9-11-17/h7-13,18H,14-16H2,1-6H3,(H,24,27)(H,25,28)/b13-12+.
What are the key properties of tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate?
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 10574846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).