(2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

C25H27FN2O9 — CID 154619042

IUPAC(2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(-c2ccccc2)cc1F)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H27FN2O9/c26-19-14-17(16-6-2-1-3-7-16)9-10-18(19)23(32)27-13-5-4-8-22(36-15-29)37-25(35)28-20(24(33)34)11-12-21(30)31/h1-3,6-7,9-10,14-15,20,22H,4-5,8,11-13H2,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t20-,22-/m0/s1
InChIKeyYBLXOZYDPLTDBK-UNMCSNQZSA-N
MW518.49 g/mol
LogP2.94
Rot. Bonds15

About (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (PubChem CID 154619042) has the molecular formula C25H27FN2O9 and a molecular weight of 518.49 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
PubChem CID154619042
Molecular FormulaC25H27FN2O9
Molecular Weight518.49 g/mol
Exact Mass518.17
IUPAC Name(2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(-c2ccccc2)cc1F)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H27FN2O9/c26-19-14-17(16-6-2-1-3-7-16)9-10-18(19)23(32)27-13-5-4-8-22(36-15-29)37-25(35)28-20(24(33)34)11-12-21(30)31/h1-3,6-7,9-10,14-15,20,22H,4-5,8,11-13H2,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t20-,22-/m0/s1
InChIKeyYBLXOZYDPLTDBK-UNMCSNQZSA-N
XLogP2.94
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (CID 154619042) is (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is O=CO[C@H](CCCCNC(=O)c1ccc(-c2ccccc2)cc1F)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The InChIKey is YBLXOZYDPLTDBK-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H27FN2O9/c26-19-14-17(16-6-2-1-3-7-16)9-10-18(19)23(32)27-13-5-4-8-22(36-15-29)37-25(35)28-20(24(33)34)11-12-21(30)31/h1-3,6-7,9-10,14-15,20,22H,4-5,8,11-13H2,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid has a molecular weight of 518.49 g/mol, XLogP of 2.94, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[(2-fluoro-4-phenylbenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).