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

C28H31NO5 — CID 69244617

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(26(30)32-4)18-20-14-16-23(17-15-20)33-19-22-12-8-9-13-24(22)21-10-6-5-7-11-21/h5-17,25H,18-19H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeyHOQZTFGQWIINGG-VWLOTQADSA-N
MW461.56 g/mol
LogP5.54
Rot. Bonds8

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate (PubChem CID 69244617) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
PubChem CID69244617
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(26(30)32-4)18-20-14-16-23(17-15-20)33-19-22-12-8-9-13-24(22)21-10-6-5-7-11-21/h5-17,25H,18-19H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeyHOQZTFGQWIINGG-VWLOTQADSA-N
XLogP5.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate (CID 69244617) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2-c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate?
The InChIKey is HOQZTFGQWIINGG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(26(30)32-4)18-20-14-16-23(17-15-20)33-19-22-12-8-9-13-24(22)21-10-6-5-7-11-21/h5-17,25H,18-19H2,1-4H3,(H,29,31)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 69244617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).