(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid

C12H21NO5 — CID 54250369

IUPAC(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid
SMILESCOC(=O)CC(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-7(2)5-9(12(16)17)13-11(15)8(3)6-10(14)18-4/h7-9H,5-6H2,1-4H3,(H,13,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyQWHVUQVRGFFPLV-GKAPJAKFSA-N
MW259.30 g/mol
LogP0.80
Rot. Bonds7

About (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid (PubChem CID 54250369) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid
PubChem CID54250369
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid
SMILESCOC(=O)CC(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-7(2)5-9(12(16)17)13-11(15)8(3)6-10(14)18-4/h7-9H,5-6H2,1-4H3,(H,13,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyQWHVUQVRGFFPLV-GKAPJAKFSA-N
XLogP0.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid (CID 54250369) is (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid is COC(=O)CC(C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is QWHVUQVRGFFPLV-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7(2)5-9(12(16)17)13-11(15)8(3)6-10(14)18-4/h7-9H,5-6H2,1-4H3,(H,13,15)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 54250369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).