benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate

C17H23NO5 — CID 163815010

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
SMILESCCC(=O)N(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-14(19)18(16(21)23-17(2,3)4)11-15(20)22-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3
InChIKeyNQOBKEFVNALMBZ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.90
Rot. Bonds5

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate (PubChem CID 163815010) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
PubChem CID163815010
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
SMILESCCC(=O)N(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-14(19)18(16(21)23-17(2,3)4)11-15(20)22-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3
InChIKeyNQOBKEFVNALMBZ-UHFFFAOYSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
CID 11104280
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 146628905
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate (CID 163815010) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate is CCC(=O)N(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate?
The InChIKey is NQOBKEFVNALMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-14(19)18(16(21)23-17(2,3)4)11-15(20)22-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3.
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate has a molecular weight of 321.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate is sourced from PubChem (CID 163815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).