(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid

C17H31N3O7 — CID 54534542

About (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid (PubChem CID 54534542) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 54534542
• Molecular Formula: C17H31N3O7
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.22
• IUPAC Name: (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H31N3O7/c1-11(13(22)23)19-12(21)10-20(15(25)27-17(5,6)7)9-8-18-14(24)26-16(2,3)4/h11H,8-10H2,1-7H3,(H,18,24)(H,19,21)(H,22,23)/t11-/m0/s1
• InChIKey: YYVVWNXTHVCWNI-NSHDSACASA-N
• XLogP: 1.34
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid (CID 54534542) is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid is C[C@H](NC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid?

The InChIKey is YYVVWNXTHVCWNI-NSHDSACASA-N. The full InChI is InChI=1S/C17H31N3O7/c1-11(13(22)23)19-12(21)10-20(15(25)27-17(5,6)7)9-8-18-14(24)26-16(2,3)4/h11H,8-10H2,1-7H3,(H,18,24)(H,19,21)(H,22,23)/t11-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid has a molecular weight of 389.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 54534542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).