benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C20H29NO4 — CID 146628905

IUPACbenzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCC(C)CN(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-10-16(2)13-21(19(23)25-20(3,4)5)14-18(22)24-15-17-11-8-7-9-12-17/h6-9,11-12,16H,1,10,13-15H2,2-5H3
InChIKeyOVMQWZKSIHEZPI-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.18
Rot. Bonds8

About benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 146628905) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID146628905
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namebenzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCC(C)CN(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-10-16(2)13-21(19(23)25-20(3,4)5)14-18(22)24-15-17-11-8-7-9-12-17/h6-9,11-12,16H,1,10,13-15H2,2-5H3
InChIKeyOVMQWZKSIHEZPI-UHFFFAOYSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate
CID 10323385
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate
CID 10771542
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 10643364
tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
CID 171841242
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 146628905) is benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is C=CCC(C)CN(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is OVMQWZKSIHEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-10-16(2)13-21(19(23)25-20(3,4)5)14-18(22)24-15-17-11-8-7-9-12-17/h6-9,11-12,16H,1,10,13-15H2,2-5H3.
What are the key properties of benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 347.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 146628905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).