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

C10H17NO4 — CID 54386568

IUPAC(2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid
SMILESCC(=O)N([C@@H](CC(C)C)C(=O)O)[13C](C)=O
InChIInChI=1S/C10H17NO4/c1-6(2)5-9(10(14)15)11(7(3)12)8(4)13/h6,9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1/i7+1
InChIKeyVDQLJOGFBFDSRY-WQVCYBKOSA-N
MW216.24 g/mol
LogP0.88
Rot. Bonds4

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

(2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid (PubChem CID 54386568) has the molecular formula C10H17NO4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid
PubChem CID54386568
Molecular FormulaC10H17NO4
Molecular Weight216.24 g/mol
Exact Mass216.12
IUPAC Name(2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid
SMILESCC(=O)N([C@@H](CC(C)C)C(=O)O)[13C](C)=O
InChIInChI=1S/C10H17NO4/c1-6(2)5-9(10(14)15)11(7(3)12)8(4)13/h6,9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1/i7+1
InChIKeyVDQLJOGFBFDSRY-WQVCYBKOSA-N
XLogP0.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid (CID 54386568) is (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid is CC(=O)N([C@@H](CC(C)C)C(=O)O)[13C](C)=O.
What is the InChIKey of (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid?
The InChIKey is VDQLJOGFBFDSRY-WQVCYBKOSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(2)5-9(10(14)15)11(7(3)12)8(4)13/h6,9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1/i7+1.
What are the key properties of (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid?
(2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid has a molecular weight of 216.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(acetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 54386568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).