(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C27H33N3O7S — CID 70080057

About (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70080057) has the molecular formula C27H33N3O7S and a molecular weight of 543.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 70080057
• Molecular Formula: C27H33N3O7S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.20
• IUPAC Name: (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H33N3O7S/c1-18(2)16-22(24(31)28-23(27(34)35)17-19-10-4-3-5-11-19)29-38(36,37)15-9-8-14-30-25(32)20-12-6-7-13-21(20)26(30)33/h3-7,10-13,18,22-23,29H,8-9,14-17H2,1-2H3,(H,28,31)(H,34,35)/t22-,23-/m0/s1
• InChIKey: OZJUOKSRQTUBAJ-GOTSBHOMSA-N
• XLogP: 2.21
• TPSA: 149.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 70080057) is (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OZJUOKSRQTUBAJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33N3O7S/c1-18(2)16-22(24(31)28-23(27(34)35)17-19-10-4-3-5-11-19)29-38(36,37)15-9-8-14-30-25(32)20-12-6-7-13-21(20)26(30)33/h3-7,10-13,18,22-23,29H,8-9,14-17H2,1-2H3,(H,28,31)(H,34,35)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 543.64 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70080057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).