tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate

C9H18N2O3 — CID 57038729

IUPACtert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)[C@](C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O3/c1-8(2,3)14-7(13)9(4,10)6(12)11-5/h10H2,1-5H3,(H,11,12)/t9-/m0/s1
InChIKeyHQTVWQUSDJJQEW-VIFPVBQESA-N
MW202.25 g/mol
LogP-0.21
Rot. Bonds2

About tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate

tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate (PubChem CID 57038729) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate
PubChem CID57038729
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Nametert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)[C@](C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O3/c1-8(2,3)14-7(13)9(4,10)6(12)11-5/h10H2,1-5H3,(H,11,12)/t9-/m0/s1
InChIKeyHQTVWQUSDJJQEW-VIFPVBQESA-N
XLogP-0.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
tert-butyl 2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoate
CID 15689538
tert-butyl 2-methyl-2-(methylamino)propanoate
CID 20649466
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
tert-butyl (2S)-2-[[(2S)-2-amino-2,3-dimethylbutanoyl]amino]-2,3-dimethylbutanoate
CID 11415372
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
tert-butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate;hydrochloride
CID 134690891
tert-butyl acetate
CID 159704758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate (CID 57038729) is tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate is CNC(=O)[C@](C)(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate?
The InChIKey is HQTVWQUSDJJQEW-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N2O3/c1-8(2,3)14-7(13)9(4,10)6(12)11-5/h10H2,1-5H3,(H,11,12)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate?
tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate has a molecular weight of 202.25 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-methyl-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 57038729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).