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

C19H19F2NO4 — CID 66661204

IUPAC(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H19F2NO4/c20-19(21,11-14-7-3-1-4-8-14)12-16(17(23)24)22-18(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeySMTMSFHFPIGSBB-INIZCTEOSA-N
MW363.36 g/mol
LogP3.63
Rot. Bonds8

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

(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 66661204) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID66661204
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H19F2NO4/c20-19(21,11-14-7-3-1-4-8-14)12-16(17(23)24)22-18(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeySMTMSFHFPIGSBB-INIZCTEOSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
CID 58350203
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
CID 175348200
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 66661204) is (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid is O=C(N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is SMTMSFHFPIGSBB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2NO4/c20-19(21,11-14-7-3-1-4-8-14)12-16(17(23)24)22-18(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 363.36 g/mol, XLogP of 3.63, 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-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 66661204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).