methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate

C20H28N2O6 — CID 15342592

IUPACmethyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-18(26)22-20(11-14(20)12-23)17(25)21-15(16(24)27-4)10-13-8-6-5-7-9-13/h5-9,14-15,23H,10-12H2,1-4H3,(H,21,25)(H,22,26)/t14-,15-,20-/m0/s1
InChIKeyLYPWFCKHWXAQFK-AVYPCKFXSA-N
MW392.45 g/mol
LogP1.16
Rot. Bonds7

About methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 15342592) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate
PubChem CID15342592
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-18(26)22-20(11-14(20)12-23)17(25)21-15(16(24)27-4)10-13-8-6-5-7-9-13/h5-9,14-15,23H,10-12H2,1-4H3,(H,21,25)(H,22,26)/t14-,15-,20-/m0/s1
InChIKeyLYPWFCKHWXAQFK-AVYPCKFXSA-N
XLogP1.16
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate
CID 23651055
methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517152
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-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
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 (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate (CID 15342592) is methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is LYPWFCKHWXAQFK-AVYPCKFXSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2,3)28-18(26)22-20(11-14(20)12-23)17(25)21-15(16(24)27-4)10-13-8-6-5-7-9-13/h5-9,14-15,23H,10-12H2,1-4H3,(H,21,25)(H,22,26)/t14-,15-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 392.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15342592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).