4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate

C10H22N2O4 — CID 168830206

IUPAC4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C(CCOCC(O)CN)C(=O)[O-]
InChIInChI=1S/C10H22N2O4/c1-12(2,3)9(10(14)15)4-5-16-7-8(13)6-11/h8-9,13H,4-7,11H2,1-3H3
InChIKeyYFSJJOZUDQCCCT-UHFFFAOYSA-N
MW234.30 g/mol
LogP-2.46
Rot. Bonds8

About 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 168830206) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID168830206
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C(CCOCC(O)CN)C(=O)[O-]
InChIInChI=1S/C10H22N2O4/c1-12(2,3)9(10(14)15)4-5-16-7-8(13)6-11/h8-9,13H,4-7,11H2,1-3H3
InChIKeyYFSJJOZUDQCCCT-UHFFFAOYSA-N
XLogP-2.46
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134762467
4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134780847
4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134771887
4-[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 138259018
4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134766052
4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134719720
4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate
CID 138225319
4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
CID 87214594
4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217582
4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007274
4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133009632
4-(3-hexadecanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006162

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 168830206) is 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate is C[N+](C)(C)C(CCOCC(O)CN)C(=O)[O-].
What is the InChIKey of 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is YFSJJOZUDQCCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4/c1-12(2,3)9(10(14)15)4-5-16-7-8(13)6-11/h8-9,13H,4-7,11H2,1-3H3.
What are the key properties of 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 234.30 g/mol, XLogP of -2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 168830206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).