methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C21H29N3O5 — CID 169438929

About methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 169438929) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• PubChem CID: 169438929
• Molecular Formula: C21H29N3O5
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.21
• IUPAC Name: methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H29N3O5/c1-13(23-20(27)29-21(2,3)4)18(25)24(5)17(19(26)28-6)11-14-12-22-16-10-8-7-9-15(14)16/h7-10,12-13,17,22H,11H2,1-6H3,(H,23,27)/t13-,17?/m0/s1
• InChIKey: ADZSHINCBBIPSR-CWQZNGJJSA-N
• XLogP: 2.62
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 169438929) is methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The InChIKey is ADZSHINCBBIPSR-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-13(23-20(27)29-21(2,3)4)18(25)24(5)17(19(26)28-6)11-14-12-22-16-10-8-7-9-15(14)16/h7-10,12-13,17,22H,11H2,1-6H3,(H,23,27)/t13-,17?/m0/s1.

What are the key properties of methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 403.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 169438929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).