6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C19H29N5O5 — CID 18487770

About 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 18487770) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 18487770
• Molecular Formula: C19H29N5O5
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.22
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O
• InChI: InChI=1S/C19H29N5O5/c20-9-5-4-8-14(19(28)29)24-18(27)15(10-13-6-2-1-3-7-13)23-17(26)12-22-16(25)11-21/h1-3,6-7,14-15H,4-5,8-12,20-21H2,(H,22,25)(H,23,26)(H,24,27)(H,28,29)
• InChIKey: PJFPUWYBZYBDIQ-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 18487770) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is PJFPUWYBZYBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c20-9-5-4-8-14(19(28)29)24-18(27)15(10-13-6-2-1-3-7-13)23-17(26)12-22-16(25)11-21/h1-3,6-7,14-15H,4-5,8-12,20-21H2,(H,22,25)(H,23,26)(H,24,27)(H,28,29).

What are the key properties of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 407.47 g/mol, XLogP of -1.51, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18487770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).