benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate

C23H33F2N3O6 — CID 118247954

IUPACbenzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C23H33F2N3O6/c1-16(2)12-18(26-20(29)13-28-8-10-32-11-9-28)21(30)27-19(15-34-23(24)25)22(31)33-14-17-6-4-3-5-7-17/h3-7,16,18-19,23H,8-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19-/m0/s1
InChIKeyXDVUKDYMOYJGQI-OALUTQOASA-N
MW485.53 g/mol
LogP1.32
Rot. Bonds13

About benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate (PubChem CID 118247954) has the molecular formula C23H33F2N3O6 and a molecular weight of 485.53 g/mol. Its IUPAC name is benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
PubChem CID118247954
Molecular FormulaC23H33F2N3O6
Molecular Weight485.53 g/mol
Exact Mass485.23
IUPAC Namebenzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C23H33F2N3O6/c1-16(2)12-18(26-20(29)13-28-8-10-32-11-9-28)21(30)27-19(15-34-23(24)25)22(31)33-14-17-6-4-3-5-7-17/h3-7,16,18-19,23H,8-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19-/m0/s1
InChIKeyXDVUKDYMOYJGQI-OALUTQOASA-N
XLogP1.32
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 123235425
benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
CID 144576374
benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 118247689
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 118276466
2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 140682186
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-4-methylpentanoate
CID 118288421
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 118276478
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide
CID 73054315

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate (CID 118247954) is benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate is CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate?
The InChIKey is XDVUKDYMOYJGQI-OALUTQOASA-N. The full InChI is InChI=1S/C23H33F2N3O6/c1-16(2)12-18(26-20(29)13-28-8-10-32-11-9-28)21(30)27-19(15-34-23(24)25)22(31)33-14-17-6-4-3-5-7-17/h3-7,16,18-19,23H,8-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19-/m0/s1.
What are the key properties of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate?
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate has a molecular weight of 485.53 g/mol, XLogP of 1.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate is sourced from PubChem (CID 118247954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).