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

C17H24N2O5 — CID 3112534

IUPACmethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(10-12-8-6-5-7-9-12)15(21)18-11-14(20)23-4/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyKRYDBLGWCUNDCJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.41
Rot. Bonds6

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

methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (PubChem CID 3112534) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
PubChem CID3112534
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(10-12-8-6-5-7-9-12)15(21)18-11-14(20)23-4/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyKRYDBLGWCUNDCJ-UHFFFAOYSA-N
XLogP1.41
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (CID 3112534) is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is KRYDBLGWCUNDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(10-12-8-6-5-7-9-12)15(21)18-11-14(20)23-4/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22).
What are the key properties of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 336.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 3112534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).