(2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid

C30H38N4O4 — CID 135264288

About (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid (PubChem CID 135264288) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid
• PubChem CID: 135264288
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC)C(=O)N[C@@H](C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C30H38N4O4/c1-4-5-6-7-8-17-38-26-15-13-23(14-16-26)25-19-32-28(33-20-25)24-11-9-22(10-12-24)18-27(31-3)29(35)34-21(2)30(36)37/h9-16,19-21,27,31H,4-8,17-18H2,1-3H3,(H,34,35)(H,36,37)/t21-,27-/m0/s1
• InChIKey: OQTVUTFRQRHAQK-IDISGSTGSA-N
• XLogP: 4.88
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid (CID 135264288) is (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC)C(=O)N[C@@H](C)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid?

The InChIKey is OQTVUTFRQRHAQK-IDISGSTGSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-4-5-6-7-8-17-38-26-15-13-23(14-16-26)25-19-32-28(33-20-25)24-11-9-22(10-12-24)18-27(31-3)29(35)34-21(2)30(36)37/h9-16,19-21,27,31H,4-8,17-18H2,1-3H3,(H,34,35)(H,36,37)/t21-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid has a molecular weight of 518.66 g/mol, XLogP of 4.88, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 135264288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).