benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate

C17H21NO4 — CID 68538269

IUPACbenzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate
SMILESCC(C)COC(=O)CNCC#CC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-14(2)12-21-17(20)11-18-10-6-9-16(19)22-13-15-7-4-3-5-8-15/h3-5,7-8,14,18H,10-13H2,1-2H3
InChIKeyMLUAMSZCLIPZQS-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.52
Rot. Bonds7

About benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate

benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate (PubChem CID 68538269) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate.

Molecular Properties

Compound Namebenzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate
PubChem CID68538269
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate
SMILESCC(C)COC(=O)CNCC#CC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-14(2)12-21-17(20)11-18-10-6-9-16(19)22-13-15-7-4-3-5-8-15/h3-5,7-8,14,18H,10-13H2,1-2H3
InChIKeyMLUAMSZCLIPZQS-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate
CID 134845645
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
benzyl 3-hydroxyprop-2-ynoate
CID 174801498
benzyl (2S)-2-aminopropanoate
CID 726858
4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
CID 91728342
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate?
The IUPAC name of benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate (CID 68538269) is benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate.
What is the SMILES notation for benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate?
The canonical SMILES for benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate is CC(C)COC(=O)CNCC#CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate?
The InChIKey is MLUAMSZCLIPZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-14(2)12-21-17(20)11-18-10-6-9-16(19)22-13-15-7-4-3-5-8-15/h3-5,7-8,14,18H,10-13H2,1-2H3.
What are the key properties of benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate?
benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate has a molecular weight of 303.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate is sourced from PubChem (CID 68538269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).