(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid

C31H32N4O9 — CID 155259544

About (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid (PubChem CID 155259544) has the molecular formula C31H32N4O9 and a molecular weight of 604.62 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
• PubChem CID: 155259544
• Molecular Formula: C31H32N4O9
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.22
• IUPAC Name: (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
• SMILES: CC(C)C(=O)c1cccc(CN(C(=O)OCc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)[C@@H](CC(=O)O)C(=O)O)c1
• InChI: InChI=1S/C31H32N4O9/c1-18(2)27(38)22-5-3-4-20(14-22)16-35(25(28(39)40)15-26(36)37)31(42)43-17-19-6-12-24(13-7-19)44-29(41)21-8-10-23(11-9-21)34-30(32)33/h3-14,18,25H,15-17H2,1-2H3,(H,36,37)(H,39,40)(H4,32,33,34)/t25-/m0/s1
• InChIKey: ATUVQXRYSUPXET-VWLOTQADSA-N
• XLogP: 3.72
• TPSA: 211.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
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]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid (CID 155259544) is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid is CC(C)C(=O)c1cccc(CN(C(=O)OCc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)[C@@H](CC(=O)O)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid?

The InChIKey is ATUVQXRYSUPXET-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N4O9/c1-18(2)27(38)22-5-3-4-20(14-22)16-35(25(28(39)40)15-26(36)37)31(42)43-17-19-6-12-24(13-7-19)44-29(41)21-8-10-23(11-9-21)34-30(32)33/h3-14,18,25H,15-17H2,1-2H3,(H,36,37)(H,39,40)(H4,32,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid?

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid has a molecular weight of 604.62 g/mol, XLogP of 3.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid is sourced from PubChem (CID 155259544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).