2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C16H30N6O7 — CID 18236995

About 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18236995) has the molecular formula C16H30N6O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18236995
• Molecular Formula: C16H30N6O7
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.22
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H30N6O7/c1-8(18)13(25)20-9(4-2-3-5-17)14(26)21-10(6-12(19)24)15(27)22-11(7-23)16(28)29/h8-11,23H,2-7,17-18H2,1H3,(H2,19,24)(H,20,25)(H,21,26)(H,22,27)(H,28,29)
• InChIKey: SKYRBJAHPDLIIF-UHFFFAOYSA-N
• XLogP: -4.13
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 18236995) is 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is SKYRBJAHPDLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O7/c1-8(18)13(25)20-9(4-2-3-5-17)14(26)21-10(6-12(19)24)15(27)22-11(7-23)16(28)29/h8-11,23H,2-7,17-18H2,1H3,(H2,19,24)(H,20,25)(H,21,26)(H,22,27)(H,28,29).

What are the key properties of 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 418.45 g/mol, XLogP of -4.13, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).