methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate

C23H32F3N3O6 — CID 164680151

IUPACmethyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@](C)(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H32F3N3O6/c1-14(27-20(33)35-21(2,3)4)18(31)29-22(5,23(24,25)26)13-17(30)28-16(19(32)34-6)12-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3,(H,27,33)(H,28,30)(H,29,31)/t14-,16-,22-/m0/s1
InChIKeyUSOIGEZPUDORMH-DDVAMESESA-N
MW503.52 g/mol
LogP2.63
Rot. Bonds9

About methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate (PubChem CID 164680151) has the molecular formula C23H32F3N3O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate
PubChem CID164680151
Molecular FormulaC23H32F3N3O6
Molecular Weight503.52 g/mol
Exact Mass503.22
IUPAC Namemethyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@](C)(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H32F3N3O6/c1-14(27-20(33)35-21(2,3)4)18(31)29-22(5,23(24,25)26)13-17(30)28-16(19(32)34-6)12-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3,(H,27,33)(H,28,30)(H,29,31)/t14-,16-,22-/m0/s1
InChIKeyUSOIGEZPUDORMH-DDVAMESESA-N
XLogP2.63
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
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-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 164680138
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 164680146

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate (CID 164680151) is methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@](C)(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate?
The InChIKey is USOIGEZPUDORMH-DDVAMESESA-N. The full InChI is InChI=1S/C23H32F3N3O6/c1-14(27-20(33)35-21(2,3)4)18(31)29-22(5,23(24,25)26)13-17(30)28-16(19(32)34-6)12-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3,(H,27,33)(H,28,30)(H,29,31)/t14-,16-,22-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate has a molecular weight of 503.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 164680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).