benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate

C20H29NO6 — CID 160546469

IUPACbenzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
SMILESCC(C(=O)OCCCC(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6/c1-15(21(5)19(24)27-20(2,3)4)18(23)25-13-9-12-17(22)26-14-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3
InChIKeyVYETVHZIJFNMAY-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.31
Rot. Bonds8

About benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate

benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate (PubChem CID 160546469) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate.

Molecular Properties

Compound Namebenzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
PubChem CID160546469
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namebenzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
SMILESCC(C(=O)OCCCC(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6/c1-15(21(5)19(24)27-20(2,3)4)18(23)25-13-9-12-17(22)26-14-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3
InChIKeyVYETVHZIJFNMAY-UHFFFAOYSA-N
XLogP3.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
CID 163743052
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate?
The IUPAC name of benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate (CID 160546469) is benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate.
What is the SMILES notation for benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate?
The canonical SMILES for benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate is CC(C(=O)OCCCC(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate?
The InChIKey is VYETVHZIJFNMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-15(21(5)19(24)27-20(2,3)4)18(23)25-13-9-12-17(22)26-14-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3.
What are the key properties of benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate?
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate has a molecular weight of 379.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate is sourced from PubChem (CID 160546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).