methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate

C26H30N6O5 — CID 102381692

About methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate (PubChem CID 102381692) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
• PubChem CID: 102381692
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H30N6O5/c1-15(2)12-22(25(34)36-3)27-24(33)21(13-23-29-31-32-30-23)28-26(35)37-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22H,12-14H2,1-3H3,(H,27,33)(H,28,35)(H,29,30,31,32)/t21-,22-/m0/s1
• InChIKey: APBLDHMRWDCBNM-VXKWHMMOSA-N
• XLogP: 2.35
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate (CID 102381692) is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate?

The InChIKey is APBLDHMRWDCBNM-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-15(2)12-22(25(34)36-3)27-24(33)21(13-23-29-31-32-30-23)28-26(35)37-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22H,12-14H2,1-3H3,(H,27,33)(H,28,35)(H,29,30,31,32)/t21-,22-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate has a molecular weight of 506.56 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 102381692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).