2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C17H24N4O8 — CID 18744453

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18744453) has the molecular formula C17H24N4O8 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18744453
• Molecular Formula: C17H24N4O8
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H24N4O8/c18-11(7-22)15(26)21-12(5-9-1-3-10(24)4-2-9)16(27)19-6-14(25)20-13(8-23)17(28)29/h1-4,11-13,22-24H,5-8,18H2,(H,19,27)(H,20,25)(H,21,26)(H,28,29)
• InChIKey: QUHJJYIEFZWBOB-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 211.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18744453) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is QUHJJYIEFZWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O8/c18-11(7-22)15(26)21-12(5-9-1-3-10(24)4-2-9)16(27)19-6-14(25)20-13(8-23)17(28)29/h1-4,11-13,22-24H,5-8,18H2,(H,19,27)(H,20,25)(H,21,26)(H,28,29).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 412.40 g/mol, XLogP of -3.58, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18744453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).