3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid

C18H18F2N2O4 — CID 10761262

IUPAC3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid
SMILESNC(Cc1ccccc1)C(O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H18F2N2O4/c19-18(20,15(23)14(21)9-11-5-2-1-3-6-11)17(26)22-13-8-4-7-12(10-13)16(24)25/h1-8,10,14-15,23H,9,21H2,(H,22,26)(H,24,25)
InChIKeyDIDAKAYZIAEMLO-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.89
Rot. Bonds7

About 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid

3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid (PubChem CID 10761262) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid
PubChem CID10761262
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid
SMILESNC(Cc1ccccc1)C(O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H18F2N2O4/c19-18(20,15(23)14(21)9-11-5-2-1-3-6-11)17(26)22-13-8-4-7-12(10-13)16(24)25/h1-8,10,14-15,23H,9,21H2,(H,22,26)(H,24,25)
InChIKeyDIDAKAYZIAEMLO-UHFFFAOYSA-N
XLogP1.89
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2,2-difluoro-3-hydroxy-N-pentyl-5-phenylpentanamide
CID 10805210
(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-hydroxy-5-phenylpentanamide
CID 139926243
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
CID 22905511
4-amino-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]pentanamide
CID 54136965
2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
CID 22284216
methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 70354317
3-[[(2S)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 103868733
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
3-(2-phenylethylamino)benzoic acid
CID 43139401
(2S)-2-amino-3-phenyl-N-[3-[(2,2,2-trifluoroacetyl)sulfamoyl]phenyl]propanamide
CID 57193196

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid?
The IUPAC name of 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid (CID 10761262) is 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid is NC(Cc1ccccc1)C(O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid?
The InChIKey is DIDAKAYZIAEMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c19-18(20,15(23)14(21)9-11-5-2-1-3-6-11)17(26)22-13-8-4-7-12(10-13)16(24)25/h1-8,10,14-15,23H,9,21H2,(H,22,26)(H,24,25).
What are the key properties of 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid?
3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid has a molecular weight of 364.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 10761262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).