methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate

C18H26N2O6 — CID 67883399

IUPACmethyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate
SMILESCOC(=O)COC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(23)20-14(11-25-12-15(21)24-4)16(22)19-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyLCLWPYIRUWCBGF-AWEZNQCLSA-N
MW366.41 g/mol
LogP1.39
Rot. Bonds8

About methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate

methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate (PubChem CID 67883399) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate
PubChem CID67883399
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Namemethyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate
SMILESCOC(=O)COC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(23)20-14(11-25-12-15(21)24-4)16(22)19-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyLCLWPYIRUWCBGF-AWEZNQCLSA-N
XLogP1.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate?
The IUPAC name of methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate (CID 67883399) is methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate?
The canonical SMILES for methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate is COC(=O)COC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate?
The InChIKey is LCLWPYIRUWCBGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)26-17(23)20-14(11-25-12-15(21)24-4)16(22)19-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate?
methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate has a molecular weight of 366.41 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]acetate is sourced from PubChem (CID 67883399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).