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

C11H19NO5 — CID 150462330

IUPAC4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO5/c1-11(2,3)9(10(16)17-4)12-7(13)5-6-8(14)15/h9H,5-6H2,1-4H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyHQAPZMWVZNJFCO-SECBINFHSA-N
MW245.27 g/mol
LogP0.56
Rot. Bonds5

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

4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 150462330) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID150462330
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO5/c1-11(2,3)9(10(16)17-4)12-7(13)5-6-8(14)15/h9H,5-6H2,1-4H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyHQAPZMWVZNJFCO-SECBINFHSA-N
XLogP0.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.56
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-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 150462330) is 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HQAPZMWVZNJFCO-SECBINFHSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)9(10(16)17-4)12-7(13)5-6-8(14)15/h9H,5-6H2,1-4H3,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 150462330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).