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

C26H21F3N4O5 — CID 56653729

IUPAC(2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O5/c27-26(28,29)17-5-3-4-16(14-17)23(35)30-18-10-8-15(9-11-18)22(34)20(25(37)38)12-13-33-24(36)19-6-1-2-7-21(19)31-32-33/h1-11,14,20,22,34H,12-13H2,(H,30,35)(H,37,38)/t20-,22+/m0/s1
InChIKeySXGANMLCOIQPED-RBBKRZOGSA-N
MW526.47 g/mol
LogP3.89
Rot. Bonds8

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

(2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56653729) has the molecular formula C26H21F3N4O5 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56653729
Molecular FormulaC26H21F3N4O5
Molecular Weight526.47 g/mol
Exact Mass526.15
IUPAC Name(2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O5/c27-26(28,29)17-5-3-4-16(14-17)23(35)30-18-10-8-15(9-11-18)22(34)20(25(37)38)12-13-33-24(36)19-6-1-2-7-21(19)31-32-33/h1-11,14,20,22,34H,12-13H2,(H,30,35)(H,37,38)/t20-,22+/m0/s1
InChIKeySXGANMLCOIQPED-RBBKRZOGSA-N
XLogP3.89
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56653729) is (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]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)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is SXGANMLCOIQPED-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H21F3N4O5/c27-26(28,29)17-5-3-4-16(14-17)23(35)30-18-10-8-15(9-11-18)22(34)20(25(37)38)12-13-33-24(36)19-6-1-2-7-21(19)31-32-33/h1-11,14,20,22,34H,12-13H2,(H,30,35)(H,37,38)/t20-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 526.47 g/mol, XLogP of 3.89, 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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56653729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).