(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid

C32H55NO5 — CID 10554304

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid (PubChem CID 10554304) has the molecular formula C32H55NO5 and a molecular weight of 533.79 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
• PubChem CID: 10554304
• Molecular Formula: C32H55NO5
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.41
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C32H55NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-28-23-21-27(22-24-28)26-29(30(34)35)33-31(36)38-32(2,3)4/h21-24,29H,5-20,25-26H2,1-4H3,(H,33,36)(H,34,35)/t29-/m0/s1
• InChIKey: AWFFYNHLEQNTJA-LJAQVGFWSA-N
• XLogP: 8.85
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid (CID 10554304) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid is CCCCCCCCCCCCCCCCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid?

The InChIKey is AWFFYNHLEQNTJA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H55NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-28-23-21-27(22-24-28)26-29(30(34)35)33-31(36)38-32(2,3)4/h21-24,29H,5-20,25-26H2,1-4H3,(H,33,36)(H,34,35)/t29-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid has a molecular weight of 533.79 g/mol, XLogP of 8.85, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid is sourced from PubChem (CID 10554304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).