2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid

C14H16F3N5O4 — CID 70060619

IUPAC2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H16F3N5O4/c15-14(16,17)5-9(12(25)26)22-10(23)6-20-11(24)7-2-1-3-8(4-7)21-13(18)19/h1-4,9H,5-6H2,(H,20,24)(H,22,23)(H,25,26)(H4,18,19,21)
InChIKeyGGFYRLDJXXWSKN-UHFFFAOYSA-N
MW375.31 g/mol
LogP-0.16
Rot. Bonds7

About 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid

2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 70060619) has the molecular formula C14H16F3N5O4 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
PubChem CID70060619
Molecular FormulaC14H16F3N5O4
Molecular Weight375.31 g/mol
Exact Mass375.12
IUPAC Name2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H16F3N5O4/c15-14(16,17)5-9(12(25)26)22-10(23)6-20-11(24)7-2-1-3-8(4-7)21-13(18)19/h1-4,9H,5-6H2,(H,20,24)(H,22,23)(H,25,26)(H4,18,19,21)
InChIKeyGGFYRLDJXXWSKN-UHFFFAOYSA-N
XLogP-0.16
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
(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-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
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-(2,3-dihydro-1H-pyrazol-3-yl)propanoic acid
CID 20745188
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-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 131977640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid (CID 70060619) is 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(F)(F)F)C(=O)O)c1.
What is the InChIKey of 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is GGFYRLDJXXWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O4/c15-14(16,17)5-9(12(25)26)22-10(23)6-20-11(24)7-2-1-3-8(4-7)21-13(18)19/h1-4,9H,5-6H2,(H,20,24)(H,22,23)(H,25,26)(H4,18,19,21).
What are the key properties of 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid?
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 375.31 g/mol, XLogP of -0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 70060619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).