2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

C18H31N5O9S — CID 18258939

About 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (PubChem CID 18258939) has the molecular formula C18H31N5O9S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
• PubChem CID: 18258939
• Molecular Formula: C18H31N5O9S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.18
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N5O9S/c19-6-2-1-3-10(21-15(28)9(20)8-33)16(29)23-12(7-14(26)27)17(30)22-11(18(31)32)4-5-13(24)25/h9-12,33H,1-8,19-20H2,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: NOIJMFPACOENCJ-UHFFFAOYSA-N
• XLogP: -2.75
• TPSA: 251.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (CID 18258939) is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is NCCCCC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The InChIKey is NOIJMFPACOENCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9S/c19-6-2-1-3-10(21-15(28)9(20)8-33)16(29)23-12(7-14(26)27)17(30)22-11(18(31)32)4-5-13(24)25/h9-12,33H,1-8,19-20H2,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid has a molecular weight of 493.54 g/mol, XLogP of -2.75, 17 rotatable bonds, 9 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-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18258939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).