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

C25H20ClFN4O5 — CID 66714987

IUPAC(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)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)c(Cl)c1
InChIInChI=1S/C25H20ClFN4O5/c26-19-13-15(7-10-20(19)27)23(33)28-16-8-5-14(6-9-16)22(32)18(25(35)36)11-12-31-24(34)17-3-1-2-4-21(17)29-30-31/h1-10,13,18,22,32H,11-12H2,(H,28,33)(H,35,36)/t18-,22?/m0/s1
InChIKeyFTSHLJGLMCUWOC-HXBUSHRASA-N
MW510.91 g/mol
LogP3.66
Rot. Bonds8

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

(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66714987) has the molecular formula C25H20ClFN4O5 and a molecular weight of 510.91 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66714987
Molecular FormulaC25H20ClFN4O5
Molecular Weight510.91 g/mol
Exact Mass510.11
IUPAC Name(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)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)c(Cl)c1
InChIInChI=1S/C25H20ClFN4O5/c26-19-13-15(7-10-20(19)27)23(33)28-16-8-5-14(6-9-16)22(32)18(25(35)36)11-12-31-24(34)17-3-1-2-4-21(17)29-30-31/h1-10,13,18,22,32H,11-12H2,(H,28,33)(H,35,36)/t18-,22?/m0/s1
InChIKeyFTSHLJGLMCUWOC-HXBUSHRASA-N
XLogP3.66
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25008863
(2S)-2-[(S)-[4-[(4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651652
(2S)-2-[(S)-[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651655
(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56652348
(2S)-2-[(S)-[4-[(3-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56652351
(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
(2S)-2-[(S)-hydroxy-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56652692
(2S)-2-[(S)-[4-[(2,3-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653021
(2S)-2-[(S)-[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653023
(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653024
(2S)-2-[(S)-[4-[(3,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653385
(2S)-2-[(S)-hydroxy-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66714987) is (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)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)c(Cl)c1.
What is the InChIKey of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is FTSHLJGLMCUWOC-HXBUSHRASA-N. The full InChI is InChI=1S/C25H20ClFN4O5/c26-19-13-15(7-10-20(19)27)23(33)28-16-8-5-14(6-9-16)22(32)18(25(35)36)11-12-31-24(34)17-3-1-2-4-21(17)29-30-31/h1-10,13,18,22,32H,11-12H2,(H,28,33)(H,35,36)/t18-,22?/m0/s1.
What are the key properties of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 510.91 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66714987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).