(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid

C21H22ClF2NO4 — CID 167455508

IUPAC(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C21H22ClF2NO4/c1-2-3-12-17(19(26)27)25-20(28)29-18(14-8-5-4-6-9-14)21(23,24)15-10-7-11-16(22)13-15/h4-11,13,17-18H,2-3,12H2,1H3,(H,25,28)(H,26,27)/t17-,18?/m0/s1
InChIKeyYSRSVLTWPOOXHU-ZENAZSQFSA-N
MW425.86 g/mol
LogP5.54
Rot. Bonds9

About (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid

(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid (PubChem CID 167455508) has the molecular formula C21H22ClF2NO4 and a molecular weight of 425.86 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid
PubChem CID167455508
Molecular FormulaC21H22ClF2NO4
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C21H22ClF2NO4/c1-2-3-12-17(19(26)27)25-20(28)29-18(14-8-5-4-6-9-14)21(23,24)15-10-7-11-16(22)13-15/h4-11,13,17-18H,2-3,12H2,1H3,(H,25,28)(H,26,27)/t17-,18?/m0/s1
InChIKeyYSRSVLTWPOOXHU-ZENAZSQFSA-N
XLogP5.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-4-ylethoxy]carbonylamino]hexanoic acid
CID 167455614
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethoxy]carbonylamino]hexanoic acid
CID 167455651
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455510
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455407
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
CID 167455419
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 156883747
[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455558
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
CID 167455657
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 167455422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid (CID 167455508) is (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid is CCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid?
The InChIKey is YSRSVLTWPOOXHU-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H22ClF2NO4/c1-2-3-12-17(19(26)27)25-20(28)29-18(14-8-5-4-6-9-14)21(23,24)15-10-7-11-16(22)13-15/h4-11,13,17-18H,2-3,12H2,1H3,(H,25,28)(H,26,27)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid?
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid has a molecular weight of 425.86 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid is sourced from PubChem (CID 167455508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).