3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

C18H32N2O9 — CID 154385083

About 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 154385083) has the molecular formula C18H32N2O9 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
• PubChem CID: 154385083
• Molecular Formula: C18H32N2O9
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.21
• IUPAC Name: 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
• SMILES: CC(C)(CO)[C@H](O)C(=O)NCCC(=O)OC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO
• InChI: InChI=1S/C18H32N2O9/c1-17(2,9-21)13(25)15(27)19-7-5-11(23)29-12(24)6-8-20-16(28)14(26)18(3,4)10-22/h13-14,21-22,25-26H,5-10H2,1-4H3,(H,19,27)(H,20,28)/t13-,14-/m1/s1
• InChIKey: KSAHHLOCTKXHRD-ZIAGYGMSSA-N
• XLogP: -2.17
• TPSA: 182.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?

The IUPAC name of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 154385083) is 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

What is the SMILES notation for 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?

The canonical SMILES for 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is CC(C)(CO)[C@H](O)C(=O)NCCC(=O)OC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO.

What is the InChIKey of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?

The InChIKey is KSAHHLOCTKXHRD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H32N2O9/c1-17(2,9-21)13(25)15(27)19-7-5-11(23)29-12(24)6-8-20-16(28)14(26)18(3,4)10-22/h13-14,21-22,25-26H,5-10H2,1-4H3,(H,19,27)(H,20,28)/t13-,14-/m1/s1.

What are the key properties of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?

3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 420.46 g/mol, XLogP of -2.17, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 154385083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).