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

C16H31N5O6S — CID 19998226

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

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 19998226) has the molecular formula C16H31N5O6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 19998226
• Molecular Formula: C16H31N5O6S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.20
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H31N5O6S/c1-28-7-5-10(18)14(25)20-11(4-2-3-6-17)16(27)21-12(9-22)15(26)19-8-13(23)24/h10-12,22H,2-9,17-18H2,1H3,(H,19,26)(H,20,25)(H,21,27)(H,23,24)
• InChIKey: HEFGYASUIRWMFL-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	7
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-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 19998226) is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

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

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

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

The InChIKey is HEFGYASUIRWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6S/c1-28-7-5-10(18)14(25)20-11(4-2-3-6-17)16(27)21-12(9-22)15(26)19-8-13(23)24/h10-12,22H,2-9,17-18H2,1H3,(H,19,26)(H,20,25)(H,21,27)(H,23,24).

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

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 421.52 g/mol, XLogP of -2.64, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 19998226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).