(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H20F2N4O5 — CID 56653024

IUPAC(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1c(F)cccc1F
InChIInChI=1S/C25H20F2N4O5/c26-18-5-3-6-19(27)21(18)23(33)28-15-10-8-14(9-11-15)22(32)17(25(35)36)12-13-31-24(34)16-4-1-2-7-20(16)29-30-31/h1-11,17,22,32H,12-13H2,(H,28,33)(H,35,36)/t17-,22+/m0/s1
InChIKeyIXZFXZUIYBPFAA-HTAPYJJXSA-N
MW494.45 g/mol
LogP3.15
Rot. Bonds8

About (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56653024) has the molecular formula C25H20F2N4O5 and a molecular weight of 494.45 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56653024
Molecular FormulaC25H20F2N4O5
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Name(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1c(F)cccc1F
InChIInChI=1S/C25H20F2N4O5/c26-18-5-3-6-19(27)21(18)23(33)28-15-10-8-14(9-11-15)22(32)17(25(35)36)12-13-31-24(34)16-4-1-2-7-20(16)29-30-31/h1-11,17,22,32H,12-13H2,(H,28,33)(H,35,36)/t17-,22+/m0/s1
InChIKeyIXZFXZUIYBPFAA-HTAPYJJXSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56653024) is (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is IXZFXZUIYBPFAA-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H20F2N4O5/c26-18-5-3-6-19(27)21(18)23(33)28-15-10-8-14(9-11-15)22(32)17(25(35)36)12-13-31-24(34)16-4-1-2-7-20(16)29-30-31/h1-11,17,22,32H,12-13H2,(H,28,33)(H,35,36)/t17-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-[4-[(2,6-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-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).