(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid

C30H32N2O6 — CID 90228500

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid (PubChem CID 90228500) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid
• PubChem CID: 90228500
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc2cc(C#CCCNC(=O)OCc3ccccc3)ccc2c1)C(=O)O
• InChI: InChI=1S/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)19-23-13-15-24-17-21(12-14-25(24)18-23)9-7-8-16-31-28(35)37-20-22-10-5-4-6-11-22/h4-6,10-15,17-18,26H,8,16,19-20H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1
• InChIKey: ITFLILKGCJKBKX-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid (CID 90228500) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2cc(C#CCCNC(=O)OCc3ccccc3)ccc2c1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid?

The InChIKey is ITFLILKGCJKBKX-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)19-23-13-15-24-17-21(12-14-25(24)18-23)9-7-8-16-31-28(35)37-20-22-10-5-4-6-11-22/h4-6,10-15,17-18,26H,8,16,19-20H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid has a molecular weight of 516.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 90228500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).