(2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate

C8H12NO6- — CID 46878420

IUPAC(2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate
SMILES[NH3+][C@@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1
InChIKeyGNISQJGXJIDKDJ-YFKPBYRVSA-M
MW218.18 g/mol
LogP-4.19
Rot. Bonds7

About (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate

(2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate (PubChem CID 46878420) has the molecular formula C8H12NO6- and a molecular weight of 218.18 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate
PubChem CID46878420
Molecular FormulaC8H12NO6-
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name(2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate
SMILES[NH3+][C@@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1
InChIKeyGNISQJGXJIDKDJ-YFKPBYRVSA-M
XLogP-4.19
TPSA134.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 5-4.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate (CID 46878420) is (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate is [NH3+][C@@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate?
The InChIKey is GNISQJGXJIDKDJ-YFKPBYRVSA-M. The full InChI is InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate?
(2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate has a molecular weight of 218.18 g/mol, XLogP of -4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate is sourced from PubChem (CID 46878420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).