3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid

C21H20F3N5O7 — CID 20745194

IUPAC3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2c(O)ccc3c2OCO3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O7/c22-21(23,24)10-3-9(4-11(5-10)28-20(25)26)19(34)27-7-15(31)29-12(6-16(32)33)17-13(30)1-2-14-18(17)36-8-35-14/h1-5,12,30H,6-8H2,(H,27,34)(H,29,31)(H,32,33)(H4,25,26,28)
InChIKeyKALBDRNZBWGYIT-UHFFFAOYSA-N
MW511.41 g/mol
LogP1.11
Rot. Bonds8

About 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid

3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 20745194) has the molecular formula C21H20F3N5O7 and a molecular weight of 511.41 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID20745194
Molecular FormulaC21H20F3N5O7
Molecular Weight511.41 g/mol
Exact Mass511.13
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2c(O)ccc3c2OCO3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O7/c22-21(23,24)10-3-9(4-11(5-10)28-20(25)26)19(34)27-7-15(31)29-12(6-16(32)33)17-13(30)1-2-14-18(17)36-8-35-14/h1-5,12,30H,6-8H2,(H,27,34)(H,29,31)(H,32,33)(H4,25,26,28)
InChIKeyKALBDRNZBWGYIT-UHFFFAOYSA-N
XLogP1.11
TPSA198.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745323
3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 10157008
3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
CID 22608350
3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70070302
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 20745252

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid (CID 20745194) is 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid is NC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2c(O)ccc3c2OCO3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is KALBDRNZBWGYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O7/c22-21(23,24)10-3-9(4-11(5-10)28-20(25)26)19(34)27-7-15(31)29-12(6-16(32)33)17-13(30)1-2-14-18(17)36-8-35-14/h1-5,12,30H,6-8H2,(H,27,34)(H,29,31)(H,32,33)(H4,25,26,28).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid?
3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 511.41 g/mol, XLogP of 1.11, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 20745194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).