(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid

C21H22FN5O4 — CID 24882459

IUPAC(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FN5O4/c22-17-8-3-14(4-9-17)5-10-19(28)24-12-15-1-6-16(7-2-15)21(31)26-18(11-20(29)30)13-25-27-23/h1-4,6-9,18H,5,10-13H2,(H,24,28)(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyJIGDTDBDMXPVDK-SFHVURJKSA-N
MW427.44 g/mol
LogP2.96
Rot. Bonds11

About (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882459) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882459
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FN5O4/c22-17-8-3-14(4-9-17)5-10-19(28)24-12-15-1-6-16(7-2-15)21(31)26-18(11-20(29)30)13-25-27-23/h1-4,6-9,18H,5,10-13H2,(H,24,28)(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyJIGDTDBDMXPVDK-SFHVURJKSA-N
XLogP2.96
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.96
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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Related Compounds

(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882490
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882602
(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882574
(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882313
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882287
(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24881140
(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882521
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
CID 24882674
4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzamide
CID 51195875
5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid
CID 24882671

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid (CID 24882459) is (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid is [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)CCc2ccc(F)cc2)cc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is JIGDTDBDMXPVDK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN5O4/c22-17-8-3-14(4-9-17)5-10-19(28)24-12-15-1-6-16(7-2-15)21(31)26-18(11-20(29)30)13-25-27-23/h1-4,6-9,18H,5,10-13H2,(H,24,28)(H,26,31)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 427.44 g/mol, XLogP of 2.96, 11 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-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).