(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid

C27H25ClN4O8 — CID 71516686

About (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid

(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid (PubChem CID 71516686) has the molecular formula C27H25ClN4O8 and a molecular weight of 568.97 g/mol. Its IUPAC name is (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid
• PubChem CID: 71516686
• Molecular Formula: C27H25ClN4O8
• Molecular Weight: 568.97 g/mol
• Exact Mass: 568.14
• IUPAC Name: (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(OCC(=O)O)cc3)C(=O)O)c(Cl)c2)cc1
• InChI: InChI=1S/C27H25ClN4O8/c28-21-13-20(40-26(38)16-3-6-18(7-4-16)31-27(29)30)10-5-17(21)12-23(33)32-22(25(36)37)11-15-1-8-19(9-2-15)39-14-24(34)35/h1-10,13,22H,11-12,14H2,(H,32,33)(H,34,35)(H,36,37)(H4,29,30,31)/t22-/m0/s1
• InChIKey: TYHYKNFAOZOJQV-QFIPXVFZSA-N
• XLogP: 2.28
• TPSA: 203.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.97
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
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)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid (CID 71516686) is (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(OCC(=O)O)cc3)C(=O)O)c(Cl)c2)cc1.

What is the InChIKey of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid?

The InChIKey is TYHYKNFAOZOJQV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25ClN4O8/c28-21-13-20(40-26(38)16-3-6-18(7-4-16)31-27(29)30)10-5-17(21)12-23(33)32-22(25(36)37)11-15-1-8-19(9-2-15)39-14-24(34)35/h1-10,13,22H,11-12,14H2,(H,32,33)(H,34,35)(H,36,37)(H4,29,30,31)/t22-/m0/s1.

What are the key properties of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid?

(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid has a molecular weight of 568.97 g/mol, XLogP of 2.28, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 71516686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).