3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

C19H20FN5O4 — CID 70059567

IUPAC3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)NCC(=O)Nc2cc(F)ccc2CCC(=O)O)c1
InChIInChI=1S/C19H20FN5O4/c20-14-6-4-12(5-7-18(27)28)16(9-14)25-17(26)10-22-19(29)13-2-1-3-15(8-13)23-11-24-21/h1-4,6,8-9,11H,5,7,10,21H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28)
InChIKeyMIJLHWPOVOVEBF-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.33
Rot. Bonds9

About 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (PubChem CID 70059567) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
PubChem CID70059567
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)NCC(=O)Nc2cc(F)ccc2CCC(=O)O)c1
InChIInChI=1S/C19H20FN5O4/c20-14-6-4-12(5-7-18(27)28)16(9-14)25-17(26)10-22-19(29)13-2-1-3-15(8-13)23-11-24-21/h1-4,6,8-9,11H,5,7,10,21H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28)
InChIKeyMIJLHWPOVOVEBF-UHFFFAOYSA-N
XLogP1.33
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 90859462
4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
CID 154493779
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]benzamide
CID 9211846
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
CID 174397633
3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 139810284
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid
CID 67584394
3-fluoro-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzamide
CID 34231408

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (CID 70059567) is 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is NN/C=N/c1cccc(C(=O)NCC(=O)Nc2cc(F)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The InChIKey is MIJLHWPOVOVEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4/c20-14-6-4-12(5-7-18(27)28)16(9-14)25-17(26)10-22-19(29)13-2-1-3-15(8-13)23-11-24-21/h1-4,6,8-9,11H,5,7,10,21H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid has a molecular weight of 401.40 g/mol, XLogP of 1.33, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70059567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).