tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H37N5O7 — CID 151191843

About tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 151191843) has the molecular formula C24H37N5O7 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 151191843
• Molecular Formula: C24H37N5O7
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.27
• IUPAC Name: tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)CNC(=O)CNC(=O)CN)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H37N5O7/c1-23(2,3)35-21(33)17(29-22(34)36-24(4,5)6)11-15-7-9-16(10-8-15)28-20(32)14-27-19(31)13-26-18(30)12-25/h7-10,17H,11-14,25H2,1-6H3,(H,26,30)(H,27,31)(H,28,32)(H,29,34)/t17-/m0/s1
• InChIKey: NGMFZFBKUWJPKB-KRWDZBQOSA-N
• XLogP: 0.59
• TPSA: 177.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 151191843) is tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)CNC(=O)CNC(=O)CN)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NGMFZFBKUWJPKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H37N5O7/c1-23(2,3)35-21(33)17(29-22(34)36-24(4,5)6)11-15-7-9-16(10-8-15)28-20(32)14-27-19(31)13-26-18(30)12-25/h7-10,17H,11-14,25H2,1-6H3,(H,26,30)(H,27,31)(H,28,32)(H,29,34)/t17-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 507.59 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 151191843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).