tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate

C24H35NO6 — CID 11059124

IUPACtert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
SMILESCC(=O)O[C@@H](/C(C)=C/C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO6/c1-16(14-20(27)30-23(3,4)5)21(29-17(2)26)19(15-18-12-10-9-11-13-18)25-22(28)31-24(6,7)8/h9-14,19,21H,15H2,1-8H3,(H,25,28)/b16-14+/t19-,21+/m1/s1
InChIKeyDNTDYMANAGTFPT-ODKDEZGZSA-N
MW433.55 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate

tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate (PubChem CID 11059124) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
PubChem CID11059124
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Nametert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
SMILESCC(=O)O[C@@H](/C(C)=C/C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO6/c1-16(14-20(27)30-23(3,4)5)21(29-17(2)26)19(15-18-12-10-9-11-13-18)25-22(28)31-24(6,7)8/h9-14,19,21H,15H2,1-8H3,(H,25,28)/b16-14+/t19-,21+/m1/s1
InChIKeyDNTDYMANAGTFPT-ODKDEZGZSA-N
XLogP4.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.34
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 N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone
CID 157273392
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
methyl (E,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 134926015
methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 57068052
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-1-(2H-tetrazol-5-yl)propyl] acetate
CID 155764886
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The IUPAC name of tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate (CID 11059124) is tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate.
What is the SMILES notation for tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The canonical SMILES for tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate is CC(=O)O[C@@H](/C(C)=C/C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The InChIKey is DNTDYMANAGTFPT-ODKDEZGZSA-N. The full InChI is InChI=1S/C24H35NO6/c1-16(14-20(27)30-23(3,4)5)21(29-17(2)26)19(15-18-12-10-9-11-13-18)25-22(28)31-24(6,7)8/h9-14,19,21H,15H2,1-8H3,(H,25,28)/b16-14+/t19-,21+/m1/s1.
What are the key properties of tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate has a molecular weight of 433.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate is sourced from PubChem (CID 11059124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).