butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium

C11H24NO5+ — CID 10131180

IUPACbutanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
SMILESCCCC(=O)O.C[N+](C)(C)C[C@@H](O)CC(=O)O
InChIInChI=1S/C7H15NO3.C4H8O2/c1-8(2,3)5-6(9)4-7(10)11;1-2-3-4(5)6/h6,9H,4-5H2,1-3H3;2-3H2,1H3,(H,5,6)/p+1/t6-;/m0./s1
InChIKeyCTJBERABJXIMOP-RGMNGODLSA-O
MW250.31 g/mol
LogP0.40
Rot. Bonds6

About butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium

butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium (PubChem CID 10131180) has the molecular formula C11H24NO5+ and a molecular weight of 250.31 g/mol. Its IUPAC name is butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Namebutanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
PubChem CID10131180
Molecular FormulaC11H24NO5+
Molecular Weight250.31 g/mol
Exact Mass250.16
IUPAC Namebutanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
SMILESCCCC(=O)O.C[N+](C)(C)C[C@@H](O)CC(=O)O
InChIInChI=1S/C7H15NO3.C4H8O2/c1-8(2,3)5-6(9)4-7(10)11;1-2-3-4(5)6/h6,9H,4-5H2,1-3H3;2-3H2,1H3,(H,5,6)/p+1/t6-;/m0./s1
InChIKeyCTJBERABJXIMOP-RGMNGODLSA-O
XLogP0.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
butanoic acid;3-hydroxybutanoic acid
CID 131984541
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
CID 87774567
azane;butanoic acid
CID 173280540
CID 87208956
CID 87208956
butanoic acid;praseodymium
CID 88777452
CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;dihydrochloride
CID 173423767

Frequently Asked Questions

What is the IUPAC name of butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium (CID 10131180) is butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium is CCCC(=O)O.C[N+](C)(C)C[C@@H](O)CC(=O)O.
What is the InChIKey of butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium?
The InChIKey is CTJBERABJXIMOP-RGMNGODLSA-O. The full InChI is InChI=1S/C7H15NO3.C4H8O2/c1-8(2,3)5-6(9)4-7(10)11;1-2-3-4(5)6/h6,9H,4-5H2,1-3H3;2-3H2,1H3,(H,5,6)/p+1/t6-;/m0./s1.
What are the key properties of butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium?
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium has a molecular weight of 250.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 10131180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).