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

C17H24F2N2O4 — CID 90060627

IUPACbenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24F2N2O4/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)/t13-,14-/m0/s1
InChIKeyUZPHUKQSNDMKMV-KBPBESRZSA-N
MW358.39 g/mol
LogP1.83
Rot. Bonds10

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

benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate (PubChem CID 90060627) has the molecular formula C17H24F2N2O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
PubChem CID90060627
Molecular FormulaC17H24F2N2O4
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24F2N2O4/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)/t13-,14-/m0/s1
InChIKeyUZPHUKQSNDMKMV-KBPBESRZSA-N
XLogP1.83
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.83
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;hydrochloride
CID 118276490
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-[[(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 (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
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
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate (CID 90060627) is benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate is CC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate?
The InChIKey is UZPHUKQSNDMKMV-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24F2N2O4/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)/t13-,14-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate?
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate has a molecular weight of 358.39 g/mol, XLogP of 1.83, 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 is sourced from PubChem (CID 90060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).