2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid

C23H21F3N4O9 — CID 118292868

IUPAC2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2cccc(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O7.C2HF3O2/c22-20(23)24-14-6-4-12(5-7-14)19(30)31-15-3-1-2-13(8-15)16-9-21(32-25-16,10-17(26)27)11-18(28)29;3-2(4,5)1(6)7/h1-8H,9-11H2,(H,26,27)(H,28,29)(H4,22,23,24);(H,6,7)
InChIKeyMNDGBTRAMQGRDW-UHFFFAOYSA-N
MW554.43 g/mol
LogP2.26
Rot. Bonds8

About 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118292868) has the molecular formula C23H21F3N4O9 and a molecular weight of 554.43 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118292868
Molecular FormulaC23H21F3N4O9
Molecular Weight554.43 g/mol
Exact Mass554.13
IUPAC Name2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2cccc(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O7.C2HF3O2/c22-20(23)24-14-6-4-12(5-7-14)19(30)31-15-3-1-2-13(8-15)16-9-21(32-25-16,10-17(26)27)11-18(28)29;3-2(4,5)1(6)7/h1-8H,9-11H2,(H,26,27)(H,28,29)(H4,22,23,24);(H,6,7)
InChIKeyMNDGBTRAMQGRDW-UHFFFAOYSA-N
XLogP2.26
TPSA224.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.43
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 118292868) is 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C(=O)Oc2cccc(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MNDGBTRAMQGRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7.C2HF3O2/c22-20(23)24-14-6-4-12(5-7-14)19(30)31-15-3-1-2-13(8-15)16-9-21(32-25-16,10-17(26)27)11-18(28)29;3-2(4,5)1(6)7/h1-8H,9-11H2,(H,26,27)(H,28,29)(H4,22,23,24);(H,6,7).
What are the key properties of 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazol-5-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118292868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).