(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid

C28H26FNO5 — CID 86596243

IUPAC(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(C#CCCCOc2ccc(C(=NO)c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H26FNO5/c1-34-26(28(31)32)19-21-8-6-20(7-9-21)5-3-2-4-18-35-25-16-12-23(13-17-25)27(30-33)22-10-14-24(29)15-11-22/h6-17,26,33H,2,4,18-19H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyHPDSGOYZTMLRPP-SANMLTNESA-N
MW475.52 g/mol
LogP4.91
Rot. Bonds10

About (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid (PubChem CID 86596243) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
PubChem CID86596243
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(C#CCCCOc2ccc(C(=NO)c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H26FNO5/c1-34-26(28(31)32)19-21-8-6-20(7-9-21)5-3-2-4-18-35-25-16-12-23(13-17-25)27(30-33)22-10-14-24(29)15-11-22/h6-17,26,33H,2,4,18-19H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyHPDSGOYZTMLRPP-SANMLTNESA-N
XLogP4.91
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 86596241
(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
CID 58822624
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 58822803
(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
CID 69422531

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid (CID 86596243) is (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(C#CCCCOc2ccc(C(=NO)c3ccc(F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid?
The InChIKey is HPDSGOYZTMLRPP-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FNO5/c1-34-26(28(31)32)19-21-8-6-20(7-9-21)5-3-2-4-18-35-25-16-12-23(13-17-25)27(30-33)22-10-14-24(29)15-11-22/h6-17,26,33H,2,4,18-19H2,1H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid has a molecular weight of 475.52 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 86596243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).