methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

C18H26N2O5 — CID 67445007

IUPACmethyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)19-14(11-13-9-7-6-8-10-13)16(22)20(4)12-15(21)24-5/h6-10,14H,11-12H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKeySKZMXEGXLNKQDD-AWEZNQCLSA-N
MW350.42 g/mol
LogP1.75
Rot. Bonds6

About methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (PubChem CID 67445007) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
PubChem CID67445007
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)19-14(11-13-9-7-6-8-10-13)16(22)20(4)12-15(21)24-5/h6-10,14H,11-12H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKeySKZMXEGXLNKQDD-AWEZNQCLSA-N
XLogP1.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (CID 67445007) is methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is SKZMXEGXLNKQDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)19-14(11-13-9-7-6-8-10-13)16(22)20(4)12-15(21)24-5/h6-10,14H,11-12H2,1-5H3,(H,19,23)/t14-/m0/s1.
What are the key properties of methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 350.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 67445007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).