(2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C27H30N2O6 — CID 155588312

About (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 155588312) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 155588312
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)c1cc2ccccc2cc1C[C@H](NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H30N2O6/c1-27(2,3)35-26(33)29(4)23-16-20-13-9-8-12-19(20)14-21(23)15-22(24(30)31)28-25(32)34-17-18-10-6-5-7-11-18/h5-14,16,22H,15,17H2,1-4H3,(H,28,32)(H,30,31)/t22-/m0/s1
• InChIKey: MXUHHJFWQISMLS-QFIPXVFZSA-N
• XLogP: 5.13
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 155588312) is (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is CN(C(=O)OC(C)(C)C)c1cc2ccccc2cc1C[C@H](NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is MXUHHJFWQISMLS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(2,3)35-26(33)29(4)23-16-20-13-9-8-12-19(20)14-21(23)15-22(24(30)31)28-25(32)34-17-18-10-6-5-7-11-18/h5-14,16,22H,15,17H2,1-4H3,(H,28,32)(H,30,31)/t22-/m0/s1.

What are the key properties of (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155588312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).