6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C20H35N5O9S — CID 18248750

About 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18248750) has the molecular formula C20H35N5O9S and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18248750
• Molecular Formula: C20H35N5O9S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.22
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H35N5O9S/c1-35-9-7-13(19(32)25-14(20(33)34)4-2-3-8-21)24-18(31)12(5-6-15(26)27)23-17(30)11(22)10-16(28)29/h11-14H,2-10,21-22H2,1H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: HBAHASYWROFGGD-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	-1.93
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 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18248750) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is HBAHASYWROFGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O9S/c1-35-9-7-13(19(32)25-14(20(33)34)4-2-3-8-21)24-18(31)12(5-6-15(26)27)23-17(30)11(22)10-16(28)29/h11-14H,2-10,21-22H2,1H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 521.59 g/mol, XLogP of -1.93, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18248750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).