3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

C20H19ClF3N5O5 — CID 20745323

IUPAC3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)ccc2O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N5O5/c21-11-1-2-15(30)13(6-11)14(7-17(32)33)29-16(31)8-27-18(34)9-3-10(20(22,23)24)5-12(4-9)28-19(25)26/h1-6,14,30H,7-8H2,(H,27,34)(H,29,31)(H,32,33)(H4,25,26,28)
InChIKeyLCNQMCXJWDRVGE-UHFFFAOYSA-N
MW501.85 g/mol
LogP2.03
Rot. Bonds8

About 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 20745323) has the molecular formula C20H19ClF3N5O5 and a molecular weight of 501.85 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID20745323
Molecular FormulaC20H19ClF3N5O5
Molecular Weight501.85 g/mol
Exact Mass501.10
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)ccc2O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N5O5/c21-11-1-2-15(30)13(6-11)14(7-17(32)33)29-16(31)8-27-18(34)9-3-10(20(22,23)24)5-12(4-9)28-19(25)26/h1-6,14,30H,7-8H2,(H,27,34)(H,29,31)(H,32,33)(H4,25,26,28)
InChIKeyLCNQMCXJWDRVGE-UHFFFAOYSA-N
XLogP2.03
TPSA180.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
CID 20745194
3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
CID 22608350
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70070302
3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 75446014
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 10157008
3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162319975
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 20745323) is 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is NC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)ccc2O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is LCNQMCXJWDRVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O5/c21-11-1-2-15(30)13(6-11)14(7-17(32)33)29-16(31)8-27-18(34)9-3-10(20(22,23)24)5-12(4-9)28-19(25)26/h1-6,14,30H,7-8H2,(H,27,34)(H,29,31)(H,32,33)(H4,25,26,28).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 501.85 g/mol, XLogP of 2.03, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 20745323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).