(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid

C26H23NO5 — CID 86596241

IUPAC(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(C#CCOc2ccc(C(=NO)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23NO5/c1-31-24(26(28)29)18-20-11-9-19(10-12-20)6-5-17-32-23-15-13-22(14-16-23)25(27-30)21-7-3-2-4-8-21/h2-4,7-16,24,30H,17-18H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyPOQRIROSUQYRIE-DEOSSOPVSA-N
MW429.47 g/mol
LogP3.99
Rot. Bonds8

About (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid (PubChem CID 86596241) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
PubChem CID86596241
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(C#CCOc2ccc(C(=NO)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23NO5/c1-31-24(26(28)29)18-20-11-9-19(10-12-20)6-5-17-32-23-15-13-22(14-16-23)25(27-30)21-7-3-2-4-8-21/h2-4,7-16,24,30H,17-18H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyPOQRIROSUQYRIE-DEOSSOPVSA-N
XLogP3.99
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 86596243
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
2-hydroxy-3-[4-[3-(4-phenylphenoxy)prop-1-ynyl]phenyl]propanoic acid
CID 142194155
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 58822803
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid (CID 86596241) is (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(C#CCOc2ccc(C(=NO)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?
The InChIKey is POQRIROSUQYRIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23NO5/c1-31-24(26(28)29)18-20-11-9-19(10-12-20)6-5-17-32-23-15-13-22(14-16-23)25(27-30)21-7-3-2-4-8-21/h2-4,7-16,24,30H,17-18H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid has a molecular weight of 429.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 86596241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).