(2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H20F2N4O5 — CID 66715522

IUPAC(2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(C(O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C25H20F2N4O5/c26-15-7-10-17(20(27)13-15)23(33)28-16-8-5-14(6-9-16)22(32)19(25(35)36)11-12-31-24(34)18-3-1-2-4-21(18)29-30-31/h1-10,13,19,22,32H,11-12H2,(H,28,33)(H,35,36)/t19-,22?/m0/s1
InChIKeyJXUWBDVTBDYYOA-YDNXMHBPSA-N
MW494.45 g/mol
LogP3.15
Rot. Bonds8

About (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66715522) has the molecular formula C25H20F2N4O5 and a molecular weight of 494.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66715522
Molecular FormulaC25H20F2N4O5
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Name(2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(C(O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C25H20F2N4O5/c26-15-7-10-17(20(27)13-15)23(33)28-16-8-5-14(6-9-16)22(32)19(25(35)36)11-12-31-24(34)18-3-1-2-4-21(18)29-30-31/h1-10,13,19,22,32H,11-12H2,(H,28,33)(H,35,36)/t19-,22?/m0/s1
InChIKeyJXUWBDVTBDYYOA-YDNXMHBPSA-N
XLogP3.15
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653730
(2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66714751
(2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651316
(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651317
(2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653384
(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56649980
2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 112831150
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56959578
(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66714986
N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
N-[(2,4-difluorophenyl)methyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38227876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66715522) is (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc(C(O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is JXUWBDVTBDYYOA-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H20F2N4O5/c26-15-7-10-17(20(27)13-15)23(33)28-16-8-5-14(6-9-16)22(32)19(25(35)36)11-12-31-24(34)18-3-1-2-4-21(18)29-30-31/h1-10,13,19,22,32H,11-12H2,(H,28,33)(H,35,36)/t19-,22?/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 494.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66715522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).