(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid

C18H33N3O8 — CID 129078617

About (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid

(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid (PubChem CID 129078617) has the molecular formula C18H33N3O8 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
• PubChem CID: 129078617
• Molecular Formula: C18H33N3O8
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.23
• IUPAC Name: (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)C[C@H](NC[C@H](NC[C@H](N)C(=O)O)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H33N3O8/c1-17(2,3)28-13(22)7-11(16(27)29-18(4,5)6)21-9-12(15(25)26)20-8-10(19)14(23)24/h10-12,20-21H,7-9,19H2,1-6H3,(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
• InChIKey: HBLSYCNUYXJVJJ-SRVKXCTJSA-N
• XLogP: -0.53
• TPSA: 177.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid (CID 129078617) is (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid is CC(C)(C)OC(=O)C[C@H](NC[C@H](NC[C@H](N)C(=O)O)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?

The InChIKey is HBLSYCNUYXJVJJ-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H33N3O8/c1-17(2,3)28-13(22)7-11(16(27)29-18(4,5)6)21-9-12(15(25)26)20-8-10(19)14(23)24/h10-12,20-21H,7-9,19H2,1-6H3,(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?

(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of -0.53, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid is sourced from PubChem (CID 129078617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).