3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid

C24H22F2N4O3 — CID 19076802

IUPAC3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C24H22F2N4O3/c25-18-8-17(9-19(26)11-18)21(12-22(31)32)15-4-1-3-14(7-15)13-29-23(33)16-5-2-6-20(10-16)30-24(27)28/h1-11,21H,12-13H2,(H,29,33)(H,31,32)(H4,27,28,30)
InChIKeyIKSOQYVNWCZIHW-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.41
Rot. Bonds8

About 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid

3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 19076802) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
PubChem CID19076802
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C24H22F2N4O3/c25-18-8-17(9-19(26)11-18)21(12-22(31)32)15-4-1-3-14(7-15)13-29-23(33)16-5-2-6-20(10-16)30-24(27)28/h1-11,21H,12-13H2,(H,29,33)(H,31,32)(H4,27,28,30)
InChIKeyIKSOQYVNWCZIHW-UHFFFAOYSA-N
XLogP3.41
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate
CID 70209258
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
CID 19076827
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
CID 70211014
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid (CID 19076802) is 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid is NC(N)=Nc1cccc(C(=O)NCc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is IKSOQYVNWCZIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c25-18-8-17(9-19(26)11-18)21(12-22(31)32)15-4-1-3-14(7-15)13-29-23(33)16-5-2-6-20(10-16)30-24(27)28/h1-11,21H,12-13H2,(H,29,33)(H,31,32)(H4,27,28,30).
What are the key properties of 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid has a molecular weight of 452.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 19076802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).