benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride

C17H25ClF2N2O4 — CID 118276490

IUPACbenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-11(2)8-13(20)15(22)21-14(10-25-17(18)19)16(23)24-9-12-6-4-3-5-7-12;/h3-7,11,13-14,17H,8-10,20H2,1-2H3,(H,21,22);1H/t13-,14-;/m0./s1
InChIKeyFXPSXPXVRMXUHW-IODNYQNNSA-N
MW394.85 g/mol
LogP2.25
Rot. Bonds10

About benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride

benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride (PubChem CID 118276490) has the molecular formula C17H25ClF2N2O4 and a molecular weight of 394.85 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
PubChem CID118276490
Molecular FormulaC17H25ClF2N2O4
Molecular Weight394.85 g/mol
Exact Mass394.15
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-11(2)8-13(20)15(22)21-14(10-25-17(18)19)16(23)24-9-12-6-4-3-5-7-12;/h3-7,11,13-14,17H,8-10,20H2,1-2H3,(H,21,22);1H/t13-,14-;/m0./s1
InChIKeyFXPSXPXVRMXUHW-IODNYQNNSA-N
XLogP2.25
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
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]propanoate;hydrochloride
CID 16742165
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoate
CID 118288413
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
CID 118247954
benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 123235425
(2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
CID 144572262
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride (CID 118276490) is benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride is CC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride?
The InChIKey is FXPSXPXVRMXUHW-IODNYQNNSA-N. The full InChI is InChI=1S/C17H24F2N2O4.ClH/c1-11(2)8-13(20)15(22)21-14(10-25-17(18)19)16(23)24-9-12-6-4-3-5-7-12;/h3-7,11,13-14,17H,8-10,20H2,1-2H3,(H,21,22);1H/t13-,14-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride?
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride has a molecular weight of 394.85 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride is sourced from PubChem (CID 118276490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).