(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium

C10H19N2O5+ — CID 19736248

IUPAC(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium
SMILESCCC(=O)NC(=O)[N+](C)(C)CC(O)CC(=O)O
InChIInChI=1S/C10H18N2O5/c1-4-8(14)11-10(17)12(2,3)6-7(13)5-9(15)16/h7,13H,4-6H2,1-3H3,(H-,11,14,15,16,17)/p+1
InChIKeyYRBJPIOVLNHGLO-UHFFFAOYSA-O
MW247.27 g/mol
LogP-0.46
Rot. Bonds5

About (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium

(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium (PubChem CID 19736248) has the molecular formula C10H19N2O5+ and a molecular weight of 247.27 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium
PubChem CID19736248
Molecular FormulaC10H19N2O5+
Molecular Weight247.27 g/mol
Exact Mass247.13
IUPAC Name(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium
SMILESCCC(=O)NC(=O)[N+](C)(C)CC(O)CC(=O)O
InChIInChI=1S/C10H18N2O5/c1-4-8(14)11-10(17)12(2,3)6-7(13)5-9(15)16/h7,13H,4-6H2,1-3H3,(H-,11,14,15,16,17)/p+1
InChIKeyYRBJPIOVLNHGLO-UHFFFAOYSA-O
XLogP-0.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
CID 13393107
3-hydroxyhexanoic acid;methane
CID 175209406
3-hydroxypentanoic acid;methanol
CID 174973747
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-hydroxynon-6-enoic acid
CID 57374123
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
3-hydroxyoctanoic acid
CID 159718411
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium (CID 19736248) is (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium is CCC(=O)NC(=O)[N+](C)(C)CC(O)CC(=O)O.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium?
The InChIKey is YRBJPIOVLNHGLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O5/c1-4-8(14)11-10(17)12(2,3)6-7(13)5-9(15)16/h7,13H,4-6H2,1-3H3,(H-,11,14,15,16,17)/p+1.
What are the key properties of (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium?
(3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium has a molecular weight of 247.27 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-dimethyl-(propanoylcarbamoyl)azanium is sourced from PubChem (CID 19736248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).