methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate

C21H25NO4 — CID 10286882

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-18(19(23)25-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyXJFJKCSCNLXBCY-SFHVURJKSA-N
MW355.43 g/mol
LogP3.96
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate (PubChem CID 10286882) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
PubChem CID10286882
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-18(19(23)25-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyXJFJKCSCNLXBCY-SFHVURJKSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate (CID 10286882) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The InChIKey is XJFJKCSCNLXBCY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-18(19(23)25-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate has a molecular weight of 355.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 10286882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).