(2S)-2-acetamido-4-methylpentanoate

C8H14NO3- — CID 6928495

IUPAC(2S)-2-acetamido-4-methylpentanoate
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1
InChIKeyWXNXCEHXYPACJF-ZETCQYMHSA-M
MW172.20 g/mol
LogP-0.71
Rot. Bonds4

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

(2S)-2-acetamido-4-methylpentanoate (PubChem CID 6928495) has the molecular formula C8H14NO3- and a molecular weight of 172.20 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylpentanoate
PubChem CID6928495
Molecular FormulaC8H14NO3-
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name(2S)-2-acetamido-4-methylpentanoate
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1
InChIKeyWXNXCEHXYPACJF-ZETCQYMHSA-M
XLogP-0.71
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylpentanoate?
The IUPAC name of (2S)-2-acetamido-4-methylpentanoate (CID 6928495) is (2S)-2-acetamido-4-methylpentanoate.
What is the SMILES notation for (2S)-2-acetamido-4-methylpentanoate?
The canonical SMILES for (2S)-2-acetamido-4-methylpentanoate is CC(=O)N[C@@H](CC(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-4-methylpentanoate?
The InChIKey is WXNXCEHXYPACJF-ZETCQYMHSA-M. The full InChI is InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methylpentanoate?
(2S)-2-acetamido-4-methylpentanoate has a molecular weight of 172.20 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylpentanoate is sourced from PubChem (CID 6928495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).