(2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid

C21H31N3O6 — CID 162130971

About (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid (PubChem CID 162130971) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid
• PubChem CID: 162130971
• Molecular Formula: C21H31N3O6
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.22
• IUPAC Name: (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)C/C(=N\c1ccc(C[C@H](N)C(=O)O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H31N3O6/c1-20(2,3)29-17(25)12-16(24-19(28)30-21(4,5)6)23-14-9-7-13(8-10-14)11-15(22)18(26)27/h7-10,15H,11-12,22H2,1-6H3,(H,26,27)(H,23,24,28)/t15-/m0/s1
• InChIKey: ZIQRNCDIEXDCNE-HNNXBMFYSA-N
• XLogP: 2.93
• TPSA: 140.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid (CID 162130971) is (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid is CC(C)(C)OC(=O)C/C(=N\c1ccc(C[C@H](N)C(=O)O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid?

The InChIKey is ZIQRNCDIEXDCNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-20(2,3)29-17(25)12-16(24-19(28)30-21(4,5)6)23-14-9-7-13(8-10-14)11-15(22)18(26)27/h7-10,15H,11-12,22H2,1-6H3,(H,26,27)(H,23,24,28)/t15-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid has a molecular weight of 421.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid is sourced from PubChem (CID 162130971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).