(E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid

C35H55FN2O7 — CID 90060232

About (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid (PubChem CID 90060232) has the molecular formula C35H55FN2O7 and a molecular weight of 634.83 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid
• PubChem CID: 90060232
• Molecular Formula: C35H55FN2O7
• Molecular Weight: 634.83 g/mol
• Exact Mass: 634.40
• IUPAC Name: (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCF)cc1)C(N)=O)[C@@](O)(CCC)C(=O)O
• InChI: InChI=1S/C35H55FN2O7/c1-3-5-6-9-12-16-28(39)17-13-10-7-8-11-14-18-30(35(44,23-4-2)34(42)43)33(41)38-31(32(37)40)26-27-19-21-29(22-20-27)45-25-15-24-36/h14,18-22,30-31,44H,3-13,15-17,23-26H2,1-2H3,(H2,37,40)(H,38,41)(H,42,43)/b18-14+/t30-,31+,35+/m1/s1
• InChIKey: ZGYDLCPEYXIRSC-IONCBNJTSA-N
• XLogP: 6.00
• TPSA: 156.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.83
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid (CID 90060232) is (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCF)cc1)C(N)=O)[C@@](O)(CCC)C(=O)O.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid?

The InChIKey is ZGYDLCPEYXIRSC-IONCBNJTSA-N. The full InChI is InChI=1S/C35H55FN2O7/c1-3-5-6-9-12-16-28(39)17-13-10-7-8-11-14-18-30(35(44,23-4-2)34(42)43)33(41)38-31(32(37)40)26-27-19-21-29(22-20-27)45-25-15-24-36/h14,18-22,30-31,44H,3-13,15-17,23-26H2,1-2H3,(H2,37,40)(H,38,41)(H,42,43)/b18-14+/t30-,31+,35+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid has a molecular weight of 634.83 g/mol, XLogP of 6.00, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid is sourced from PubChem (CID 90060232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).