(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate

C12H21NO4 — CID 57061538

IUPAC(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate
SMILESCCC(C)C(=O)C(=O)OC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C12H21NO4/c1-5-7(3)9(13)11(15)17-12(16)10(14)8(4)6-2/h7-9H,5-6,13H2,1-4H3/t7-,8?,9-/m0/s1
InChIKeyPBCIQBCNHKGJPE-SMOXQLQSSA-N
MW243.30 g/mol
LogP1.04
Rot. Bonds6

About (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate

(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 57061538) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate
PubChem CID57061538
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate
SMILESCCC(C)C(=O)C(=O)OC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C12H21NO4/c1-5-7(3)9(13)11(15)17-12(16)10(14)8(4)6-2/h7-9H,5-6,13H2,1-4H3/t7-,8?,9-/m0/s1
InChIKeyPBCIQBCNHKGJPE-SMOXQLQSSA-N
XLogP1.04
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate (CID 57061538) is (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate is CCC(C)C(=O)C(=O)OC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is PBCIQBCNHKGJPE-SMOXQLQSSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-7(3)9(13)11(15)17-12(16)10(14)8(4)6-2/h7-9H,5-6,13H2,1-4H3/t7-,8?,9-/m0/s1.
What are the key properties of (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate?
(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 243.30 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 57061538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).