methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C22H33F2N3O5 — CID 70354317

IUPACmethyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)C(F)(F)C(O)C(N)Cc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C22H33F2N3O5/c1-12(2)16(19(29)26-17(13(3)4)20(30)32-5)27-21(31)22(23,24)18(28)15(25)11-14-9-7-6-8-10-14/h6-10,12-13,15-18,28H,11,25H2,1-5H3,(H,26,29)(H,27,31)
InChIKeyYBUCOIZNMKMLQC-UHFFFAOYSA-N
MW457.52 g/mol
LogP1.01
Rot. Bonds11

About methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 70354317) has the molecular formula C22H33F2N3O5 and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID70354317
Molecular FormulaC22H33F2N3O5
Molecular Weight457.52 g/mol
Exact Mass457.24
IUPAC Namemethyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)C(F)(F)C(O)C(N)Cc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C22H33F2N3O5/c1-12(2)16(19(29)26-17(13(3)4)20(30)32-5)27-21(31)22(23,24)18(28)15(25)11-14-9-7-6-8-10-14/h6-10,12-13,15-18,28H,11,25H2,1-5H3,(H,26,29)(H,27,31)
InChIKeyYBUCOIZNMKMLQC-UHFFFAOYSA-N
XLogP1.01
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 10793184
benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 10628235
4-amino-2,2-difluoro-3-hydroxy-N-pentyl-5-phenylpentanamide
CID 10805210
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-hydroxy-5-phenylpentanamide
CID 139926243
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 70354317) is methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(NC(=O)C(F)(F)C(O)C(N)Cc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is YBUCOIZNMKMLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O5/c1-12(2)16(19(29)26-17(13(3)4)20(30)32-5)27-21(31)22(23,24)18(28)15(25)11-14-9-7-6-8-10-14/h6-10,12-13,15-18,28H,11,25H2,1-5H3,(H,26,29)(H,27,31).
What are the key properties of methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 457.52 g/mol, XLogP of 1.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 70354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).