3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid

C21H23F3N4O3 — CID 19076776

IUPAC3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(CNC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N4O3/c1-2-13(9-18(29)30)14-5-3-4-12(6-14)11-27-19(31)15-7-16(21(22,23)24)10-17(8-15)28-20(25)26/h3-8,10,13H,2,9,11H2,1H3,(H,27,31)(H,29,30)(H4,25,26,28)
InChIKeyTYUDGMFARCVCJY-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.51
Rot. Bonds8

About 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid

3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid (PubChem CID 19076776) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
PubChem CID19076776
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(CNC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N4O3/c1-2-13(9-18(29)30)14-5-3-4-12(6-14)11-27-19(31)15-7-16(21(22,23)24)10-17(8-15)28-20(25)26/h3-8,10,13H,2,9,11H2,1H3,(H,27,31)(H,29,30)(H4,25,26,28)
InChIKeyTYUDGMFARCVCJY-UHFFFAOYSA-N
XLogP3.51
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.51
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

3-[4-[(3,5-Difluorophenyl)amino]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 46887210
2-[4-(3-Guanidino-benzoylamino)-phenyl]-cyclopropanecarboxylic acid
CID 9846660
2-Acetylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666990
3-[4-(3-Guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191409
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22608390
2-Amino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666951
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 10000019
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid
CID 22608291
(2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 45142020
3-(3-aminophenyl)-N-[2-(diaminomethylideneamino)ethyl]benzamide
CID 145956359
3-(3,5-Difluorophenyl)-3-[3-[[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]propanoic acid
CID 9935399
Methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate
CID 15870968

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid (CID 19076776) is 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(CNC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
The InChIKey is TYUDGMFARCVCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-2-13(9-18(29)30)14-5-3-4-12(6-14)11-27-19(31)15-7-16(21(22,23)24)10-17(8-15)28-20(25)26/h3-8,10,13H,2,9,11H2,1H3,(H,27,31)(H,29,30)(H4,25,26,28).
What are the key properties of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid has a molecular weight of 436.43 g/mol, XLogP of 3.51, 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)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 19076776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).