(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate

C9H16NO4- — CID 134129434

IUPAC(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
SMILESCN[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-6(10-4)8(12)13/h6,10H,5H2,1-4H3,(H,12,13)/p-1/t6-/m0/s1
InChIKeyVVZMENGKDSBXFM-LURJTMIESA-M
MW202.23 g/mol
LogP-0.94
Rot. Bonds4

About (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate

(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate (PubChem CID 134129434) has the molecular formula C9H16NO4- and a molecular weight of 202.23 g/mol. Its IUPAC name is (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
PubChem CID134129434
Molecular FormulaC9H16NO4-
Molecular Weight202.23 g/mol
Exact Mass202.11
IUPAC Name(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
SMILESCN[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-6(10-4)8(12)13/h6,10H,5H2,1-4H3,(H,12,13)/p-1/t6-/m0/s1
InChIKeyVVZMENGKDSBXFM-LURJTMIESA-M
XLogP-0.94
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate
CID 70004571
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
(2S)-2-(dimethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841691
1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate
CID 57215821
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
The IUPAC name of (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate (CID 134129434) is (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
The canonical SMILES for (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate is CN[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
The InChIKey is VVZMENGKDSBXFM-LURJTMIESA-M. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-6(10-4)8(12)13/h6,10H,5H2,1-4H3,(H,12,13)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate has a molecular weight of 202.23 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate is sourced from PubChem (CID 134129434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).