4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid

C35H48N4O8 — CID 118305295

About 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid

4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid (PubChem CID 118305295) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid
• PubChem CID: 118305295
• Molecular Formula: C35H48N4O8
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.35
• IUPAC Name: 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCCC(=O)O)[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C35H48N4O8/c1-22(2)30(38-34(45)46-21-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27)32(43)39(20-12-18-29(40)41)28(31(36)42)17-10-11-19-37-33(44)47-35(3,4)5/h6-9,13-16,22,27-28,30H,10-12,17-21H2,1-5H3,(H2,36,42)(H,37,44)(H,38,45)(H,40,41)/t28-,30-/m0/s1
• InChIKey: AOKBQDPHDBZRKP-JDXGNMNLSA-N
• XLogP: 4.79
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid?

The IUPAC name of 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid (CID 118305295) is 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid?

The canonical SMILES for 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCCC(=O)O)[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid?

The InChIKey is AOKBQDPHDBZRKP-JDXGNMNLSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-22(2)30(38-34(45)46-21-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27)32(43)39(20-12-18-29(40)41)28(31(36)42)17-10-11-19-37-33(44)47-35(3,4)5/h6-9,13-16,22,27-28,30H,10-12,17-21H2,1-5H3,(H2,36,42)(H,37,44)(H,38,45)(H,40,41)/t28-,30-/m0/s1.

What are the key properties of 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid?

4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid has a molecular weight of 652.79 g/mol, XLogP of 4.79, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 118305295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).