3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid

C9H15NO5 — CID 62230622

IUPAC3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
SMILESCOC(=O)[C@@H](NC(=O)CC(=O)O)C(C)C
InChIInChI=1S/C9H15NO5/c1-5(2)8(9(14)15-3)10-6(11)4-7(12)13/h5,8H,4H2,1-3H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyRNLZMKRQOAMZHM-QMMMGPOBSA-N
MW217.22 g/mol
LogP-0.23
Rot. Bonds5

About 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid

3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 62230622) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
PubChem CID62230622
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
SMILESCOC(=O)[C@@H](NC(=O)CC(=O)O)C(C)C
InChIInChI=1S/C9H15NO5/c1-5(2)8(9(14)15-3)10-6(11)4-7(12)13/h5,8H,4H2,1-3H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyRNLZMKRQOAMZHM-QMMMGPOBSA-N
XLogP-0.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid (CID 62230622) is 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid is COC(=O)[C@@H](NC(=O)CC(=O)O)C(C)C.
What is the InChIKey of 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is RNLZMKRQOAMZHM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(2)8(9(14)15-3)10-6(11)4-7(12)13/h5,8H,4H2,1-3H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid?
3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).