(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate

C10H20N2O3 — CID 23427958

IUPAC(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate
SMILESCC(=O)N[C@@H](CCC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C10H20N2O3/c1-8(13)11-9(10(14)15)6-5-7-12(2,3)4/h9H,5-7H2,1-4H3,(H-,11,13,14,15)/t9-/m0/s1
InChIKeyGDJNTFNDMSEMRP-VIFPVBQESA-N
MW216.28 g/mol
LogP-1.27
Rot. Bonds6

About (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate

(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate (PubChem CID 23427958) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate
PubChem CID23427958
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate
SMILESCC(=O)N[C@@H](CCC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C10H20N2O3/c1-8(13)11-9(10(14)15)6-5-7-12(2,3)4/h9H,5-7H2,1-4H3,(H-,11,13,14,15)/t9-/m0/s1
InChIKeyGDJNTFNDMSEMRP-VIFPVBQESA-N
XLogP-1.27
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate?
The IUPAC name of (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate (CID 23427958) is (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate?
The canonical SMILES for (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate is CC(=O)N[C@@H](CCC[N+](C)(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate?
The InChIKey is GDJNTFNDMSEMRP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N2O3/c1-8(13)11-9(10(14)15)6-5-7-12(2,3)4/h9H,5-7H2,1-4H3,(H-,11,13,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate?
(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate has a molecular weight of 216.28 g/mol, XLogP of -1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 23427958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).