benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate

C18H19F2NO2 — CID 175725657

IUPACbenzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate
SMILESO=C(OCc1ccccc1)[C@H](CCc1ccccc1)NC(F)F
InChIInChI=1S/C18H19F2NO2/c19-18(20)21-16(12-11-14-7-3-1-4-8-14)17(22)23-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2/t16-/m0/s1
InChIKeyBBZRZESHVFKMNW-INIZCTEOSA-N
MW319.35 g/mol
LogP3.54
Rot. Bonds8

About benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate

benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate (PubChem CID 175725657) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate
PubChem CID175725657
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Namebenzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate
SMILESO=C(OCc1ccccc1)[C@H](CCc1ccccc1)NC(F)F
InChIInChI=1S/C18H19F2NO2/c19-18(20)21-16(12-11-14-7-3-1-4-8-14)17(22)23-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2/t16-/m0/s1
InChIKeyBBZRZESHVFKMNW-INIZCTEOSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
CID 15228253
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate?
The IUPAC name of benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate (CID 175725657) is benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate.
What is the SMILES notation for benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate?
The canonical SMILES for benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate is O=C(OCc1ccccc1)[C@H](CCc1ccccc1)NC(F)F.
What is the InChIKey of benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate?
The InChIKey is BBZRZESHVFKMNW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F2NO2/c19-18(20)21-16(12-11-14-7-3-1-4-8-14)17(22)23-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate?
benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate has a molecular weight of 319.35 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate is sourced from PubChem (CID 175725657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).