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

C20H20FN5O4 — CID 24882313

IUPAC(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCc1cc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)ccc1F
InChIInChI=1S/C20H20FN5O4/c1-12-8-15(6-7-17(12)21)19(29)23-10-13-2-4-14(5-3-13)20(30)25-16(9-18(27)28)11-24-26-22/h2-8,16H,9-11H2,1H3,(H,23,29)(H,25,30)(H,27,28)/t16-/m0/s1
InChIKeyLKXNRHPRVGGWDR-INIZCTEOSA-N
MW413.41 g/mol
LogP2.95
Rot. Bonds9

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

(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882313) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882313
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCc1cc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)ccc1F
InChIInChI=1S/C20H20FN5O4/c1-12-8-15(6-7-17(12)21)19(29)23-10-13-2-4-14(5-3-13)20(30)25-16(9-18(27)28)11-24-26-22/h2-8,16H,9-11H2,1H3,(H,23,29)(H,25,30)(H,27,28)/t16-/m0/s1
InChIKeyLKXNRHPRVGGWDR-INIZCTEOSA-N
XLogP2.95
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.95
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-[[[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-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
(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
5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid
CID 24882671
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
CID 24882674
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
4-amino-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 115161009
3-(azidomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
CID 146371129

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid (CID 24882313) is (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid is Cc1cc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)ccc1F.
What is the InChIKey of (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is LKXNRHPRVGGWDR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-12-8-15(6-7-17(12)21)19(29)23-10-13-2-4-14(5-3-13)20(30)25-16(9-18(27)28)11-24-26-22/h2-8,16H,9-11H2,1H3,(H,23,29)(H,25,30)(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 413.41 g/mol, XLogP of 2.95, 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-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).