(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione

C22H20N2O3 — CID 147112582

IUPAC(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione
SMILESC[C@@H](N)C(CC(=O)c1ccc(C#CC#Cc2ccccn2)cc1)C(=O)CO
InChIInChI=1S/C22H20N2O3/c1-16(23)20(22(27)15-25)14-21(26)18-11-9-17(10-12-18)6-2-3-7-19-8-4-5-13-24-19/h4-5,8-13,16,20,25H,14-15,23H2,1H3/t16-,20?/m1/s1
InChIKeyBMUHPTRQPHRDRT-QRIPLOBPSA-N
MW360.41 g/mol
LogP1.58
Rot. Bonds6

About (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione

(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione (PubChem CID 147112582) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione
PubChem CID147112582
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione
SMILESC[C@@H](N)C(CC(=O)c1ccc(C#CC#Cc2ccccn2)cc1)C(=O)CO
InChIInChI=1S/C22H20N2O3/c1-16(23)20(22(27)15-25)14-21(26)18-11-9-17(10-12-18)6-2-3-7-19-8-4-5-13-24-19/h4-5,8-13,16,20,25H,14-15,23H2,1H3/t16-,20?/m1/s1
InChIKeyBMUHPTRQPHRDRT-QRIPLOBPSA-N
XLogP1.58
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione
CID 147037981
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
CID 118478791
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
CID 123501344
1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093021
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(pyridin-2-ylamino)methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159549609
4-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzamide
CID 60817307
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588629

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione?
The IUPAC name of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione (CID 147112582) is (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione.
What is the SMILES notation for (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione?
The canonical SMILES for (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione is C[C@@H](N)C(CC(=O)c1ccc(C#CC#Cc2ccccn2)cc1)C(=O)CO.
What is the InChIKey of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione?
The InChIKey is BMUHPTRQPHRDRT-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-16(23)20(22(27)15-25)14-21(26)18-11-9-17(10-12-18)6-2-3-7-19-8-4-5-13-24-19/h4-5,8-13,16,20,25H,14-15,23H2,1H3/t16-,20?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione?
(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione has a molecular weight of 360.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione is sourced from PubChem (CID 147112582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).