2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C21H30N6O8S — CID 18483998

About 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18483998) has the molecular formula C21H30N6O8S and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18483998
• Molecular Formula: C21H30N6O8S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H30N6O8S/c22-12(5-6-16(23)29)18(31)25-13(7-10-1-3-11(28)4-2-10)19(32)26-14(8-17(24)30)20(33)27-15(9-36)21(34)35/h1-4,12-15,28,36H,5-9,22H2,(H2,23,29)(H2,24,30)(H,25,31)(H,26,32)(H,27,33)(H,34,35)
• InChIKey: MEHDNWHTPHJMKS-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 257.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18483998) is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is MEHDNWHTPHJMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O8S/c22-12(5-6-16(23)29)18(31)25-13(7-10-1-3-11(28)4-2-10)19(32)26-14(8-17(24)30)20(33)27-15(9-36)21(34)35/h1-4,12-15,28,36H,5-9,22H2,(H2,23,29)(H2,24,30)(H,25,31)(H,26,32)(H,27,33)(H,34,35).

What are the key properties of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 526.57 g/mol, XLogP of -3.13, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18483998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).