(2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid

C18H22N4O5 — CID 91296198

About (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid

(2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid (PubChem CID 91296198) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
• PubChem CID: 91296198
• Molecular Formula: C18H22N4O5
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.16
• IUPAC Name: (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
• SMILES: Nc1cc(C[C@H](N)C(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2N)ccc1O
• InChI: InChI=1S/C18H22N4O5/c19-11-5-9(1-3-15(11)23)8-14(22)18(26)27-16-4-2-10(6-12(16)20)7-13(21)17(24)25/h1-6,13-14,23H,7-8,19-22H2,(H,24,25)/t13-,14-/m0/s1
• InChIKey: YONXVWFCIMFAHN-KBPBESRZSA-N
• XLogP: -0.01
• TPSA: 187.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid (CID 91296198) is (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid is Nc1cc(C[C@H](N)C(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2N)ccc1O.

What is the InChIKey of (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid?

The InChIKey is YONXVWFCIMFAHN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N4O5/c19-11-5-9(1-3-15(11)23)8-14(22)18(26)27-16-4-2-10(6-12(16)20)7-13(21)17(24)25/h1-6,13-14,23H,7-8,19-22H2,(H,24,25)/t13-,14-/m0/s1.

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

(2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid has a molecular weight of 374.40 g/mol, XLogP of -0.01, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 91296198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).