(2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid

C11H22N2O5S — CID 175004132

IUPAC(2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid
SMILESCC(=O)N(NCCS(C)(=O)=O)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-8(2)7-10(11(15)16)13(9(3)14)12-5-6-19(4,17)18/h8,10,12H,5-7H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyOBGFBQZHPDXPSN-JTQLQIEISA-N
MW294.37 g/mol
LogP-0.12
Rot. Bonds8

About (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid

(2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid (PubChem CID 175004132) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid
PubChem CID175004132
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid
SMILESCC(=O)N(NCCS(C)(=O)=O)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-8(2)7-10(11(15)16)13(9(3)14)12-5-6-19(4,17)18/h8,10,12H,5-7H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyOBGFBQZHPDXPSN-JTQLQIEISA-N
XLogP-0.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid (CID 175004132) is (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid is CC(=O)N(NCCS(C)(=O)=O)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid?
The InChIKey is OBGFBQZHPDXPSN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-8(2)7-10(11(15)16)13(9(3)14)12-5-6-19(4,17)18/h8,10,12H,5-7H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid?
(2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid has a molecular weight of 294.37 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-(2-methylsulfonylethylamino)amino]-4-methylpentanoic acid is sourced from PubChem (CID 175004132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).