(2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid

C22H26N6O7 — CID 57137911

About (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid

(2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid (PubChem CID 57137911) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
• PubChem CID: 57137911
• Molecular Formula: C22H26N6O7
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
• SMILES: CC(=O)c1ccc(NC(=O)N[C@@H](CNC(=O)c2ccc(OCCN=C(N)N)cc2O)C(=O)O)cc1
• InChI: InChI=1S/C22H26N6O7/c1-12(29)13-2-4-14(5-3-13)27-22(34)28-17(20(32)33)11-26-19(31)16-7-6-15(10-18(16)30)35-9-8-25-21(23)24/h2-7,10,17,30H,8-9,11H2,1H3,(H,26,31)(H,32,33)(H4,23,24,25)(H2,27,28,34)/t17-/m0/s1
• InChIKey: HWBTUXOVWRVQAV-KRWDZBQOSA-N
• XLogP: 0.25
• TPSA: 218.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid (CID 57137911) is (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid is CC(=O)c1ccc(NC(=O)N[C@@H](CNC(=O)c2ccc(OCCN=C(N)N)cc2O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

The InChIKey is HWBTUXOVWRVQAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O7/c1-12(29)13-2-4-14(5-3-13)27-22(34)28-17(20(32)33)11-26-19(31)16-7-6-15(10-18(16)30)35-9-8-25-21(23)24/h2-7,10,17,30H,8-9,11H2,1H3,(H,26,31)(H,32,33)(H4,23,24,25)(H2,27,28,34)/t17-/m0/s1.

What are the key properties of (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?

(2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 0.25, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 57137911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).