benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C22H32F2N2O6 — CID 144572353

IUPACbenzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32F2N2O6/c1-14(2)11-16(26-21(29)32-22(3,4)5)18(27)25-17(13-31-20(23)24)19(28)30-12-15-9-7-6-8-10-15/h6-10,14,16-17,20H,11-13H2,1-5H3,(H,25,27)(H,26,29)/t16?,17-/m0/s1
InChIKeyBQUNABLTZSDLTD-DJNXLDHESA-N
MW458.50 g/mol
LogP3.39
Rot. Bonds11

About benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 144572353) has the molecular formula C22H32F2N2O6 and a molecular weight of 458.50 g/mol. Its IUPAC name is benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID144572353
Molecular FormulaC22H32F2N2O6
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namebenzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32F2N2O6/c1-14(2)11-16(26-21(29)32-22(3,4)5)18(27)25-17(13-31-20(23)24)19(28)30-12-15-9-7-6-8-10-15/h6-10,14,16-17,20H,11-13H2,1-5H3,(H,25,27)(H,26,29)/t16?,17-/m0/s1
InChIKeyBQUNABLTZSDLTD-DJNXLDHESA-N
XLogP3.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-4-methylpentanoate
CID 118288421
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl (2S)-4-methyl-2-[[(2S)-4-[[(2R)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 146175322

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 144572353) is benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is BQUNABLTZSDLTD-DJNXLDHESA-N. The full InChI is InChI=1S/C22H32F2N2O6/c1-14(2)11-16(26-21(29)32-22(3,4)5)18(27)25-17(13-31-20(23)24)19(28)30-12-15-9-7-6-8-10-15/h6-10,14,16-17,20H,11-13H2,1-5H3,(H,25,27)(H,26,29)/t16?,17-/m0/s1.
What are the key properties of benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 458.50 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 144572353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).