tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate

C29H39N3O4 — CID 70204291

IUPACtert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate
SMILESCC(C)C[C@@H](C(=O)NN)[C@H](C(=O)OC(C)(C)C)C(/C=C/c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H39N3O4/c1-20(2)18-24(27(34)32-30)25(28(35)36-29(3,4)5)23(17-16-21-12-8-6-9-13-21)26(33)31-19-22-14-10-7-11-15-22/h6-17,20,23-25H,18-19,30H2,1-5H3,(H,31,33)(H,32,34)/b17-16+/t23?,24-,25-/m1/s1
InChIKeySYBPSAWQRFMZHQ-YLTSJIEASA-N
MW493.65 g/mol
LogP4.24
Rot. Bonds11

About tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate

tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate (PubChem CID 70204291) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate
PubChem CID70204291
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nametert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate
SMILESCC(C)C[C@@H](C(=O)NN)[C@H](C(=O)OC(C)(C)C)C(/C=C/c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H39N3O4/c1-20(2)18-24(27(34)32-30)25(28(35)36-29(3,4)5)23(17-16-21-12-8-6-9-13-21)26(33)31-19-22-14-10-7-11-15-22/h6-17,20,23-25H,18-19,30H2,1-5H3,(H,31,33)(H,32,34)/b17-16+/t23?,24-,25-/m1/s1
InChIKeySYBPSAWQRFMZHQ-YLTSJIEASA-N
XLogP4.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164
(E,2R,3S)-N-benzyl-3-methyl-5-phenyl-2-phenylsulfanylpent-4-enamide
CID 164898997
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672354
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
CID 75145950
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045014
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate?
The IUPAC name of tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate (CID 70204291) is tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate is CC(C)C[C@@H](C(=O)NN)[C@H](C(=O)OC(C)(C)C)C(/C=C/c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate?
The InChIKey is SYBPSAWQRFMZHQ-YLTSJIEASA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20(2)18-24(27(34)32-30)25(28(35)36-29(3,4)5)23(17-16-21-12-8-6-9-13-21)26(33)31-19-22-14-10-7-11-15-22/h6-17,20,23-25H,18-19,30H2,1-5H3,(H,31,33)(H,32,34)/b17-16+/t23?,24-,25-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate?
tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate has a molecular weight of 493.65 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate is sourced from PubChem (CID 70204291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).