(2S)-2-azaniumyl-4-methylpentanoate

C6H13NO2 — CID 7045798

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IUPAC(2S)-2-azaniumyl-4-methylpentanoate
SMILESCC(C)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyROHFNLRQFUQHCH-YFKPBYRVSA-N
MW131.17 g/mol
LogP-1.61
Rot. Bonds3

About (2S)-2-azaniumyl-4-methylpentanoate

(2S)-2-azaniumyl-4-methylpentanoate (PubChem CID 7045798) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-methylpentanoate
PubChem CID7045798
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name(2S)-2-azaniumyl-4-methylpentanoate
SMILESCC(C)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyROHFNLRQFUQHCH-YFKPBYRVSA-N
XLogP-1.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-methylpentanoate?
The IUPAC name of (2S)-2-azaniumyl-4-methylpentanoate (CID 7045798) is (2S)-2-azaniumyl-4-methylpentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-methylpentanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-methylpentanoate is CC(C)C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-methylpentanoate?
The InChIKey is ROHFNLRQFUQHCH-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-methylpentanoate?
(2S)-2-azaniumyl-4-methylpentanoate has a molecular weight of 131.17 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-methylpentanoate is sourced from PubChem (CID 7045798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).