benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H26F2N2O5 — CID 57065463

IUPACbenzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(O)C(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H26F2N2O5/c1-17(2,3)27-16(25)22-11-18(19,20)15(24)13(21)9-14(23)26-10-12-7-5-4-6-8-12/h4-8,13,15,24H,9-11,21H2,1-3H3,(H,22,25)
InChIKeyLAARJCYVDHHRJO-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.97
Rot. Bonds8

About benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 57065463) has the molecular formula C18H26F2N2O5 and a molecular weight of 388.41 g/mol. Its IUPAC name is benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID57065463
Molecular FormulaC18H26F2N2O5
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Namebenzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(O)C(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H26F2N2O5/c1-17(2,3)27-16(25)22-11-18(19,20)15(24)13(21)9-14(23)26-10-12-7-5-4-6-8-12/h4-8,13,15,24H,9-11,21H2,1-3H3,(H,22,25)
InChIKeyLAARJCYVDHHRJO-UHFFFAOYSA-N
XLogP1.97
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150577920
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 57065463) is benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCC(F)(F)C(O)C(N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is LAARJCYVDHHRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O5/c1-17(2,3)27-16(25)22-11-18(19,20)15(24)13(21)9-14(23)26-10-12-7-5-4-6-8-12/h4-8,13,15,24H,9-11,21H2,1-3H3,(H,22,25).
What are the key properties of benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 388.41 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 57065463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).