(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid

C20H17F4N5O4 — CID 24882287

IUPAC(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H17F4N5O4/c21-16-6-5-13(7-15(16)20(22,23)24)18(32)26-9-11-1-3-12(4-2-11)19(33)28-14(8-17(30)31)10-27-29-25/h1-7,14H,8-10H2,(H,26,32)(H,28,33)(H,30,31)/t14-/m0/s1
InChIKeyOYAHONSKRYUBSO-AWEZNQCLSA-N
MW467.38 g/mol
LogP3.66
Rot. Bonds9

About (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882287) has the molecular formula C20H17F4N5O4 and a molecular weight of 467.38 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882287
Molecular FormulaC20H17F4N5O4
Molecular Weight467.38 g/mol
Exact Mass467.12
IUPAC Name(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H17F4N5O4/c21-16-6-5-13(7-15(16)20(22,23)24)18(32)26-9-11-1-3-12(4-2-11)19(33)28-14(8-17(30)31)10-27-29-25/h1-7,14H,8-10H2,(H,26,32)(H,28,33)(H,30,31)/t14-/m0/s1
InChIKeyOYAHONSKRYUBSO-AWEZNQCLSA-N
XLogP3.66
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid (CID 24882287) is (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid is [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is OYAHONSKRYUBSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17F4N5O4/c21-16-6-5-13(7-15(16)20(22,23)24)18(32)26-9-11-1-3-12(4-2-11)19(33)28-14(8-17(30)31)10-27-29-25/h1-7,14H,8-10H2,(H,26,32)(H,28,33)(H,30,31)/t14-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 467.38 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).