[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium

C16H26NO4+ — CID 2144762

IUPAC[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium
SMILESCCC(=O)c1ccc(OC[C@@H](O)C[NH2+][C@H](CC)CO)cc1
InChIInChI=1S/C16H25NO4/c1-3-13(10-18)17-9-14(19)11-21-15-7-5-12(6-8-15)16(20)4-2/h5-8,13-14,17-19H,3-4,9-11H2,1-2H3/p+1/t13-,14+/m1/s1
InChIKeyQSCNSJFTLJKABL-KGLIPLIRSA-O
MW296.39 g/mol
LogP0.35
Rot. Bonds10

About [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium

[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium (PubChem CID 2144762) has the molecular formula C16H26NO4+ and a molecular weight of 296.39 g/mol. Its IUPAC name is [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium.

Molecular Properties

Compound Name[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium
PubChem CID2144762
Molecular FormulaC16H26NO4+
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium
SMILESCCC(=O)c1ccc(OC[C@@H](O)C[NH2+][C@H](CC)CO)cc1
InChIInChI=1S/C16H25NO4/c1-3-13(10-18)17-9-14(19)11-21-15-7-5-12(6-8-15)16(20)4-2/h5-8,13-14,17-19H,3-4,9-11H2,1-2H3/p+1/t13-,14+/m1/s1
InChIKeyQSCNSJFTLJKABL-KGLIPLIRSA-O
XLogP0.35
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
CID 2502096
[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
CID 7832296
1-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 51566506
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
CID 51566532
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one
CID 21117733
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
methyl 2-methyl-3-(4-propanoylphenoxy)propanoate
CID 43537743
1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
CID 138959431

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium?
The IUPAC name of [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium (CID 2144762) is [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium.
What is the SMILES notation for [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium?
The canonical SMILES for [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium is CCC(=O)c1ccc(OC[C@@H](O)C[NH2+][C@H](CC)CO)cc1.
What is the InChIKey of [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium?
The InChIKey is QSCNSJFTLJKABL-KGLIPLIRSA-O. The full InChI is InChI=1S/C16H25NO4/c1-3-13(10-18)17-9-14(19)11-21-15-7-5-12(6-8-15)16(20)4-2/h5-8,13-14,17-19H,3-4,9-11H2,1-2H3/p+1/t13-,14+/m1/s1.
What are the key properties of [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium?
[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium has a molecular weight of 296.39 g/mol, XLogP of 0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium is sourced from PubChem (CID 2144762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).