(2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C17H25N5O5 — CID 95048822

About (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

(2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 95048822) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 95048822
• Molecular Formula: C17H25N5O5
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.19
• IUPAC Name: (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)O)cc1
• InChI: InChI=1S/C17H25N5O5/c1-10(23)27-12-6-4-11(5-7-12)9-14(16(25)26)22-15(24)13(18)3-2-8-21-17(19)20/h4-7,13-14H,2-3,8-9,18H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/t13-,14-/m1/s1
• InChIKey: YSCICEYTNFLQFG-ZIAGYGMSSA-N
• XLogP: -0.90
• TPSA: 183.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 95048822) is (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)O)cc1.

What is the InChIKey of (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The InChIKey is YSCICEYTNFLQFG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-10(23)27-12-6-4-11(5-7-12)9-14(16(25)26)22-15(24)13(18)3-2-8-21-17(19)20/h4-7,13-14H,2-3,8-9,18H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/t13-,14-/m1/s1.

What are the key properties of (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

(2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 379.42 g/mol, XLogP of -0.90, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 95048822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).