(2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide

C21H19NO5 — CID 127026269

IUPAC(2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide
SMILESO=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C21H19NO5/c23-14-19(27-20(15-24)21(25)22-26)18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,23-24,26H,14-15H2,(H,22,25)/t19-,20-/m0/s1
InChIKeyAKTKVSUFWYZSHQ-PMACEKPBSA-N
MW365.39 g/mol
LogP1.01
Rot. Bonds6

About (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide

(2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide (PubChem CID 127026269) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound Name(2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide
PubChem CID127026269
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide
SMILESO=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C21H19NO5/c23-14-19(27-20(15-24)21(25)22-26)18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,23-24,26H,14-15H2,(H,22,25)/t19-,20-/m0/s1
InChIKeyAKTKVSUFWYZSHQ-PMACEKPBSA-N
XLogP1.01
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide?
The IUPAC name of (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide (CID 127026269) is (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide.
What is the SMILES notation for (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide?
The canonical SMILES for (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide is O=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide?
The InChIKey is AKTKVSUFWYZSHQ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H19NO5/c23-14-19(27-20(15-24)21(25)22-26)18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,23-24,26H,14-15H2,(H,22,25)/t19-,20-/m0/s1.
What are the key properties of (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide?
(2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide has a molecular weight of 365.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dihydroxy-2-[(1R)-2-hydroxy-1-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 127026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).