(2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid

C22H27F2NO3 — CID 168976182

IUPAC(2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC(C)(F)F)[C@H](O)C(=O)O
InChIInChI=1S/C22H27F2NO3/c1-16(18-11-7-4-8-12-18)25(15-17-9-5-3-6-10-17)19(20(26)21(27)28)13-14-22(2,23)24/h3-12,16,19-20,26H,13-15H2,1-2H3,(H,27,28)/t16-,19-,20-/m0/s1
InChIKeyXGPAOZMPHOAXKJ-VDGAXYAQSA-N
MW391.46 g/mol
LogP4.50
Rot. Bonds10

About (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid

(2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid (PubChem CID 168976182) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid
PubChem CID168976182
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC(C)(F)F)[C@H](O)C(=O)O
InChIInChI=1S/C22H27F2NO3/c1-16(18-11-7-4-8-12-18)25(15-17-9-5-3-6-10-17)19(20(26)21(27)28)13-14-22(2,23)24/h3-12,16,19-20,26H,13-15H2,1-2H3,(H,27,28)/t16-,19-,20-/m0/s1
InChIKeyXGPAOZMPHOAXKJ-VDGAXYAQSA-N
XLogP4.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid 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

(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid
CID 118727502
(2R)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid
CID 118727501
3-(Benzylamino)-2,2-difluoro-3-phenylpropanoic acid
CID 4164890
(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid
CID 10782010
ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
Propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 102007827
3-[Benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 21098295
(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22870435
methyl (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53681935
methyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53882501
(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid
CID 54470301

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid?
The IUPAC name of (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid (CID 168976182) is (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid.
What is the SMILES notation for (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid?
The canonical SMILES for (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC(C)(F)F)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid?
The InChIKey is XGPAOZMPHOAXKJ-VDGAXYAQSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-16(18-11-7-4-8-12-18)25(15-17-9-5-3-6-10-17)19(20(26)21(27)28)13-14-22(2,23)24/h3-12,16,19-20,26H,13-15H2,1-2H3,(H,27,28)/t16-,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid?
(2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid has a molecular weight of 391.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoic acid is sourced from PubChem (CID 168976182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).