3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid

C18H19FN6O4 — CID 10844292

IUPAC3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NNC(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
InChIKeyORYVBGZLSVZQOS-UHFFFAOYSA-N
MW402.39 g/mol
LogP0.89
Rot. Bonds6

About 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid

3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 10844292) has the molecular formula C18H19FN6O4 and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID10844292
Molecular FormulaC18H19FN6O4
Molecular Weight402.39 g/mol
Exact Mass402.15
IUPAC Name3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NNC(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
InChIKeyORYVBGZLSVZQOS-UHFFFAOYSA-N
XLogP0.89
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid (CID 10844292) is 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid is NC(N)=Nc1cccc(C(=O)NNC(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ORYVBGZLSVZQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29).
What are the key properties of 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid?
3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 402.39 g/mol, XLogP of 0.89, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 10844292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).