(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid

C24H25N5O7S — CID 155093693

About (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 155093693) has the molecular formula C24H25N5O7S and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 155093693
• Molecular Formula: C24H25N5O7S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.15
• IUPAC Name: (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C24H25N5O7S/c25-24(26)28-18-7-5-17(6-8-18)23(33)36-20-11-3-16(4-12-20)14-27-37(34,35)29-21(22(31)32)13-15-1-9-19(30)10-2-15/h1-12,21,27,29-30H,13-14H2,(H,31,32)(H4,25,26,28)/t21-/m0/s1
• InChIKey: CLJISGGEYNVJCD-NRFANRHFSA-N
• XLogP: 1.14
• TPSA: 206.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 155093693) is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is CLJISGGEYNVJCD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N5O7S/c25-24(26)28-18-7-5-17(6-8-18)23(33)36-20-11-3-16(4-12-20)14-27-37(34,35)29-21(22(31)32)13-15-1-9-19(30)10-2-15/h1-12,21,27,29-30H,13-14H2,(H,31,32)(H4,25,26,28)/t21-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 527.56 g/mol, XLogP of 1.14, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 155093693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).