(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C20H21F2NO4 — CID 66660816

IUPAC(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@](CC(F)(F)Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H21F2NO4/c1-19(17(24)25,14-20(21,22)12-15-8-4-2-5-9-15)23-18(26)27-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyOMNUYUZPZUALKW-IBGZPJMESA-N
MW377.39 g/mol
LogP4.02
Rot. Bonds8

About (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 66660816) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID66660816
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@](CC(F)(F)Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H21F2NO4/c1-19(17(24)25,14-20(21,22)12-15-8-4-2-5-9-15)23-18(26)27-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyOMNUYUZPZUALKW-IBGZPJMESA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
CID 76807557
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
CID 121398935

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 66660816) is (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid is C[C@@](CC(F)(F)Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is OMNUYUZPZUALKW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-19(17(24)25,14-20(21,22)12-15-8-4-2-5-9-15)23-18(26)27-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 377.39 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 66660816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).