(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid

C21H21F4N5O10S — CID 155093747

About (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 155093747) has the molecular formula C21H21F4N5O10S and a molecular weight of 611.48 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155093747
• Molecular Formula: C21H21F4N5O10S
• Molecular Weight: 611.48 g/mol
• Exact Mass: 611.09
• IUPAC Name: (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc2F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20FN5O8S.C2HF3O2/c20-13-7-10(9-23-34(31,32)25-14(17(28)29)8-16(26)27)1-6-15(13)33-18(30)11-2-4-12(5-3-11)24-19(21)22;3-2(4,5)1(6)7/h1-7,14,23,25H,8-9H2,(H,26,27)(H,28,29)(H4,21,22,24);(H,6,7)/t14-;/m0./s1
• InChIKey: CUCSCOFZNFKNPA-UQKRIMTDSA-N
• XLogP: 0.44
• TPSA: 260.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.48
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid (CID 155093747) is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc2F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CUCSCOFZNFKNPA-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H20FN5O8S.C2HF3O2/c20-13-7-10(9-23-34(31,32)25-14(17(28)29)8-16(26)27)1-6-15(13)33-18(30)11-2-4-12(5-3-11)24-19(21)22;3-2(4,5)1(6)7/h1-7,14,23,25H,8-9H2,(H,26,27)(H,28,29)(H4,21,22,24);(H,6,7)/t14-;/m0./s1.

What are the key properties of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 611.48 g/mol, XLogP of 0.44, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155093747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).