methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate

C26H33NO4 — CID 143834442

IUPACmethyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate
SMILESCOC(=O)C(C)CC1(NC(=O)OC(C)(C)C)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H33NO4/c1-18(23(28)30-5)16-26(27-24(29)31-25(2,3)4)17-22(26)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-14,18,22H,15-17H2,1-5H3,(H,27,29)/t18?,22-,26?/m1/s1
InChIKeyGKUKQZVHHWSYRB-LEVHZFOFSA-N
MW423.55 g/mol
LogP5.38
Rot. Bonds7

About methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate

methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate (PubChem CID 143834442) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate
PubChem CID143834442
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namemethyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate
SMILESCOC(=O)C(C)CC1(NC(=O)OC(C)(C)C)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H33NO4/c1-18(23(28)30-5)16-26(27-24(29)31-25(2,3)4)17-22(26)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-14,18,22H,15-17H2,1-5H3,(H,27,29)/t18?,22-,26?/m1/s1
InChIKeyGKUKQZVHHWSYRB-LEVHZFOFSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate (CID 143834442) is methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate is COC(=O)C(C)CC1(NC(=O)OC(C)(C)C)C[C@H]1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate?
The InChIKey is GKUKQZVHHWSYRB-LEVHZFOFSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18(23(28)30-5)16-26(27-24(29)31-25(2,3)4)17-22(26)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-14,18,22H,15-17H2,1-5H3,(H,27,29)/t18?,22-,26?/m1/s1.
What are the key properties of methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate?
methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate has a molecular weight of 423.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate is sourced from PubChem (CID 143834442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).