2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H35N7O7S — CID 19941337

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19941337) has the molecular formula C22H35N7O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 19941337
• Molecular Formula: C22H35N7O7S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H35N7O7S/c1-11(30)17(23)20(34)28-15(9-12-4-6-13(31)7-5-12)18(32)29-16(10-37)19(33)27-14(21(35)36)3-2-8-26-22(24)25/h4-7,11,14-17,30-31,37H,2-3,8-10,23H2,1H3,(H,27,33)(H,28,34)(H,29,32)(H,35,36)(H4,24,25,26)
• InChIKey: GKEGKTYFPMMVFW-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 255.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19941337) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is GKEGKTYFPMMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O7S/c1-11(30)17(23)20(34)28-15(9-12-4-6-13(31)7-5-12)18(32)29-16(10-37)19(33)27-14(21(35)36)3-2-8-26-22(24)25/h4-7,11,14-17,30-31,37H,2-3,8-10,23H2,1H3,(H,27,33)(H,28,34)(H,29,32)(H,35,36)(H4,24,25,26).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 541.63 g/mol, XLogP of -2.83, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19941337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).