(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid

C21H23F2NO4 — CID 141460844

IUPAC(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid
SMILESCC[C@@H](C(=O)NOCc1ccccc1)C(CCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C21H23F2NO4/c1-2-17(20(25)24-28-13-14-6-4-3-5-7-14)18(21(26)27)11-9-15-8-10-16(22)12-19(15)23/h3-8,10,12,17-18H,2,9,11,13H2,1H3,(H,24,25)(H,26,27)/t17-,18?/m1/s1
InChIKeyQAANFSROKXSKFQ-QNSVNVJESA-N
MW391.41 g/mol
LogP3.87
Rot. Bonds10

About (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid

(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid (PubChem CID 141460844) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid
PubChem CID141460844
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid
SMILESCC[C@@H](C(=O)NOCc1ccccc1)C(CCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C21H23F2NO4/c1-2-17(20(25)24-28-13-14-6-4-3-5-7-14)18(21(26)27)11-9-15-8-10-16(22)12-19(15)23/h3-8,10,12,17-18H,2,9,11,13H2,1H3,(H,24,25)(H,26,27)/t17-,18?/m1/s1
InChIKeyQAANFSROKXSKFQ-QNSVNVJESA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]urea
CID 110775874
1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 111118085
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
5-amino-2-methyl-N-phenylmethoxypentanamide
CID 104685201
methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate
CID 139618755
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
2,4,6-trifluoro-N-phenylmethoxybenzamide
CID 65100420
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
1-(2,4-difluorophenyl)-4-phenylbutan-2-amine
CID 62196088
(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid
CID 141067667

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid?
The IUPAC name of (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid (CID 141460844) is (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid.
What is the SMILES notation for (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid?
The canonical SMILES for (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid is CC[C@@H](C(=O)NOCc1ccccc1)C(CCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid?
The InChIKey is QAANFSROKXSKFQ-QNSVNVJESA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-2-17(20(25)24-28-13-14-6-4-3-5-7-14)18(21(26)27)11-9-15-8-10-16(22)12-19(15)23/h3-8,10,12,17-18H,2,9,11,13H2,1H3,(H,24,25)(H,26,27)/t17-,18?/m1/s1.
What are the key properties of (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid?
(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid has a molecular weight of 391.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid is sourced from PubChem (CID 141460844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).