tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate

C21H27NO5 — CID 134868456

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)C#Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO5/c1-20(2,3)26-18(24)17(22-19(25)27-21(4,5)6)14-16(23)13-12-15-10-8-7-9-11-15/h7-11,17H,14H2,1-6H3,(H,22,25)
InChIKeyYTKNWZBSZINRQM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate (PubChem CID 134868456) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
PubChem CID134868456
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)C#Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO5/c1-20(2,3)26-18(24)17(22-19(25)27-21(4,5)6)14-16(23)13-12-15-10-8-7-9-11-15/h7-11,17H,14H2,1-6H3,(H,22,25)
InChIKeyYTKNWZBSZINRQM-UHFFFAOYSA-N
XLogP3.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11626327
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate
CID 10556183
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate (CID 134868456) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate is CC(C)(C)OC(=O)NC(CC(=O)C#Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate?
The InChIKey is YTKNWZBSZINRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-20(2,3)26-18(24)17(22-19(25)27-21(4,5)6)14-16(23)13-12-15-10-8-7-9-11-15/h7-11,17H,14H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate has a molecular weight of 373.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate is sourced from PubChem (CID 134868456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).