methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate

C25H30FN3O9 — CID 100940872

About methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate (PubChem CID 100940872) has the molecular formula C25H30FN3O9 and a molecular weight of 535.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
• PubChem CID: 100940872
• Molecular Formula: C25H30FN3O9
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.20
• IUPAC Name: methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC)c(O)c1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H30FN3O9/c1-25(2,3)38-24(33)28(19(23(32)37-5)12-15-7-9-21(36-4)20(30)13-15)22(31)17(27)10-14-6-8-16(26)18(11-14)29(34)35/h6-9,11,13,17,19,30H,10,12,27H2,1-5H3/t17-,19-/m0/s1
• InChIKey: GBMXIUPCLLGZQC-HKUYNNGSSA-N
• XLogP: 2.87
• TPSA: 171.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate (CID 100940872) is methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)c(O)c1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?

The InChIKey is GBMXIUPCLLGZQC-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H30FN3O9/c1-25(2,3)38-24(33)28(19(23(32)37-5)12-15-7-9-21(36-4)20(30)13-15)22(31)17(27)10-14-6-8-16(26)18(11-14)29(34)35/h6-9,11,13,17,19,30H,10,12,27H2,1-5H3/t17-,19-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?

methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate has a molecular weight of 535.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 100940872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).