4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C10H17NO5 — CID 61142924

IUPAC4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C10H17NO5/c1-6(2)9(10(15)16-3)11-7(12)4-5-8(13)14/h6,9H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyYVSNTHPGDYUHOJ-VIFPVBQESA-N
MW231.25 g/mol
LogP0.17
Rot. Bonds6

About 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 61142924) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID61142924
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C10H17NO5/c1-6(2)9(10(15)16-3)11-7(12)4-5-8(13)14/h6,9H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyYVSNTHPGDYUHOJ-VIFPVBQESA-N
XLogP0.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 61142924) is 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YVSNTHPGDYUHOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(2)9(10(15)16-3)11-7(12)4-5-8(13)14/h6,9H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 61142924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).