2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid

C20H32N4O13 — CID 150531123

About 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid

2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid (PubChem CID 150531123) has the molecular formula C20H32N4O13 and a molecular weight of 536.49 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid
• PubChem CID: 150531123
• Molecular Formula: C20H32N4O13
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C20H32N4O13/c1-7(17(31)24-11(16(21)30)4-10(19(33)34)20(35)36)22-18(32)8(2)37-15(14(29)13(28)6-26)12(5-25)23-9(3)27/h5,7-8,10-15,26,28-29H,4,6H2,1-3H3,(H2,21,30)(H,22,32)(H,23,27)(H,24,31)(H,33,34)(H,35,36)/t7-,8+,11+,12-,13+,14+,15+/m0/s1
• InChIKey: IDWGELCAMKCIRY-DMPWITMRSA-N
• XLogP: -5.17
• TPSA: 291.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid?

The IUPAC name of 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid (CID 150531123) is 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid.

What is the SMILES notation for 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid?

The canonical SMILES for 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid is CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(N)=O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid?

The InChIKey is IDWGELCAMKCIRY-DMPWITMRSA-N. The full InChI is InChI=1S/C20H32N4O13/c1-7(17(31)24-11(16(21)30)4-10(19(33)34)20(35)36)22-18(32)8(2)37-15(14(29)13(28)6-26)12(5-25)23-9(3)27/h5,7-8,10-15,26,28-29H,4,6H2,1-3H3,(H2,21,30)(H,22,32)(H,23,27)(H,24,31)(H,33,34)(H,35,36)/t7-,8+,11+,12-,13+,14+,15+/m0/s1.

What are the key properties of 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid?

2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid has a molecular weight of 536.49 g/mol, XLogP of -5.17, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 150531123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).