(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H19F3N4O5 — CID 56652691

IUPAC(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-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)c1ccc(F)c(F)c1F
InChIInChI=1S/C25H19F3N4O5/c26-18-10-9-16(20(27)21(18)28)23(34)29-14-7-5-13(6-8-14)22(33)17(25(36)37)11-12-32-24(35)15-3-1-2-4-19(15)30-31-32/h1-10,17,22,33H,11-12H2,(H,29,34)(H,36,37)/t17-,22+/m0/s1
InChIKeyJAEMMDBGHAVQEN-HTAPYJJXSA-N
MW512.44 g/mol
LogP3.29
Rot. Bonds8

About (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56652691) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56652691
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Name(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-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)c1ccc(F)c(F)c1F
InChIInChI=1S/C25H19F3N4O5/c26-18-10-9-16(20(27)21(18)28)23(34)29-14-7-5-13(6-8-14)22(33)17(25(36)37)11-12-32-24(35)15-3-1-2-4-19(15)30-31-32/h1-10,17,22,33H,11-12H2,(H,29,34)(H,36,37)/t17-,22+/m0/s1
InChIKeyJAEMMDBGHAVQEN-HTAPYJJXSA-N
XLogP3.29
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56652691) is (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-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)c1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is JAEMMDBGHAVQEN-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c26-18-10-9-16(20(27)21(18)28)23(34)29-14-7-5-13(6-8-14)22(33)17(25(36)37)11-12-32-24(35)15-3-1-2-4-19(15)30-31-32/h1-10,17,22,33H,11-12H2,(H,29,34)(H,36,37)/t17-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 512.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56652691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).