(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid

C6H11NO4 — CID 91023658

IUPAC(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N)[C@H](C)C(=O)O
InChIInChI=1S/C6H11NO4/c1-3(5(8)9)4(7)6(10)11-2/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m0/s1
InChIKeyBNWXSJLWPCQFMI-IMJSIDKUSA-N
MW161.16 g/mol
LogP-0.79
Rot. Bonds3

About (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid

(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid (PubChem CID 91023658) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
PubChem CID91023658
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N)[C@H](C)C(=O)O
InChIInChI=1S/C6H11NO4/c1-3(5(8)9)4(7)6(10)11-2/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m0/s1
InChIKeyBNWXSJLWPCQFMI-IMJSIDKUSA-N
XLogP-0.79
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

threo-3-methyl-L-aspartic acid
CID 440064
(3S)-3-amino-4-methoxy-4-oxobutanoic acid
CID 6994682
1,4-Dimethyl L-aspartate
CID 111207
Aspartic acid beta-methyl ester
CID 97368
[(1S)-1,2-dicarboxyethyl]azanium
CID 70701347
3-Methyl-DL-aspartic acid
CID 852
3-Amino-4-ethoxy-4-oxobutanoic acid
CID 274180
4-methyl hydrogen L-aspartate hydrochloride
CID 102699
(3R)-3-amino-4-methoxy-4-oxobutanoic acid
CID 7020023
L-Aspartic acid, 4-methyl ester, hydrochloride (1:1)
CID 12832742
(2R,3S)-2-amino-3-methylbutanedioic acid
CID 5287600
4-Ethyl hydrogen L-aspartate
CID 10953820

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid (CID 91023658) is (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid is COC(=O)[C@@H](N)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid?
The InChIKey is BNWXSJLWPCQFMI-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3(5(8)9)4(7)6(10)11-2/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid?
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid has a molecular weight of 161.16 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 91023658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).