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

C19H37N5O6S2 — CID 19998175

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

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19998175) has the molecular formula C19H37N5O6S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19998175
• Molecular Formula: C19H37N5O6S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H37N5O6S2/c1-31-9-6-12(21)16(26)22-13(5-3-4-8-20)17(27)23-14(7-10-32-2)18(28)24-15(11-25)19(29)30/h12-15,25H,3-11,20-21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,29,30)
• InChIKey: OVMNHTLRLSDHNP-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	7
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-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (CID 19998175) is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is OVMNHTLRLSDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O6S2/c1-31-9-6-12(21)16(26)22-13(5-3-4-8-20)17(27)23-14(7-10-32-2)18(28)24-15(11-25)19(29)30/h12-15,25H,3-11,20-21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,29,30).

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

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 495.67 g/mol, XLogP of -1.52, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19998175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).