benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate

C26H32F4N2O8 — CID 162137685

IUPACbenzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate
SMILESCOC(=O)N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1.N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F2NO5.C12H15F2NO3/c1-20-14(19)17-11(7-8-21-13(15)16)12(18)22-9-10-5-3-2-4-6-10;13-12(14)17-7-6-10(15)11(16)18-8-9-4-2-1-3-5-9/h2-6,11,13H,7-9H2,1H3,(H,17,19);1-5,10,12H,6-8,15H2/t11-;10-/m00/s1
InChIKeyZJMUVAJHSVWMMY-LKFRFEGDSA-N
MW576.54 g/mol
LogP3.77
Rot. Bonds15

About benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate

benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate (PubChem CID 162137685) has the molecular formula C26H32F4N2O8 and a molecular weight of 576.54 g/mol. Its IUPAC name is benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate
PubChem CID162137685
Molecular FormulaC26H32F4N2O8
Molecular Weight576.54 g/mol
Exact Mass576.21
IUPAC Namebenzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate
SMILESCOC(=O)N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1.N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F2NO5.C12H15F2NO3/c1-20-14(19)17-11(7-8-21-13(15)16)12(18)22-9-10-5-3-2-4-6-10;13-12(14)17-7-6-10(15)11(16)18-8-9-4-2-1-3-5-9/h2-6,11,13H,7-9H2,1H3,(H,17,19);1-5,10,12H,6-8,15H2/t11-;10-/m00/s1
InChIKeyZJMUVAJHSVWMMY-LKFRFEGDSA-N
XLogP3.77
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
CID 67991507
benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
CID 144576408
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
benzyl 2-amino-4-methoxybutanoate
CID 62479875
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
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
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-4-methylpentanoate
CID 118288421
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate (CID 162137685) is benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate is COC(=O)N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1.N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate?
The InChIKey is ZJMUVAJHSVWMMY-LKFRFEGDSA-N. The full InChI is InChI=1S/C14H17F2NO5.C12H15F2NO3/c1-20-14(19)17-11(7-8-21-13(15)16)12(18)22-9-10-5-3-2-4-6-10;13-12(14)17-7-6-10(15)11(16)18-8-9-4-2-1-3-5-9/h2-6,11,13H,7-9H2,1H3,(H,17,19);1-5,10,12H,6-8,15H2/t11-;10-/m00/s1.
What are the key properties of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate?
benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate has a molecular weight of 576.54 g/mol, XLogP of 3.77, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate is sourced from PubChem (CID 162137685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).