2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

C17H33N5O7S — CID 18741815

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18741815) has the molecular formula C17H33N5O7S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18741815
• Molecular Formula: C17H33N5O7S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.21
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C17H33N5O7S/c1-30-7-5-12(17(28)29)21-16(27)13(9-24)22-15(26)11(4-2-3-6-18)20-14(25)10(19)8-23/h10-13,23-24H,2-9,18-19H2,1H3,(H,20,25)(H,21,27)(H,22,26)(H,28,29)
• InChIKey: FDPLXOFTDOZGKX-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18741815) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FDPLXOFTDOZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O7S/c1-30-7-5-12(17(28)29)21-16(27)13(9-24)22-15(26)11(4-2-3-6-18)20-14(25)10(19)8-23/h10-13,23-24H,2-9,18-19H2,1H3,(H,20,25)(H,21,27)(H,22,26)(H,28,29).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 451.55 g/mol, XLogP of -3.28, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).