2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C15H29N7O6S — CID 18238554

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18238554) has the molecular formula C15H29N7O6S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18238554
• Molecular Formula: C15H29N7O6S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.19
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H29N7O6S/c1-7(16)11(24)21-9(5-23)13(26)20-8(3-2-4-19-15(17)18)12(25)22-10(6-29)14(27)28/h7-10,23,29H,2-6,16H2,1H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)(H4,17,18,19)
• InChIKey: YXIWELIQRMBZLJ-UHFFFAOYSA-N
• XLogP: -4.15
• TPSA: 235.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 18238554) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YXIWELIQRMBZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7O6S/c1-7(16)11(24)21-9(5-23)13(26)20-8(3-2-4-19-15(17)18)12(25)22-10(6-29)14(27)28/h7-10,23,29H,2-6,16H2,1H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)(H4,17,18,19).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 435.51 g/mol, XLogP of -4.15, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18238554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).