1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate

C9H17NO4 — CID 14352279

IUPAC1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
SMILESCOC(=O)C[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(12)6(10)5-7(11)13-4/h6H,5,10H2,1-4H3/t6-/m1/s1
InChIKeyWNJFEWOMTHUJAP-ZCFIWIBFSA-N
MW203.24 g/mol
LogP0.22
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate

1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate (PubChem CID 14352279) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
PubChem CID14352279
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
SMILESCOC(=O)C[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(12)6(10)5-7(11)13-4/h6H,5,10H2,1-4H3/t6-/m1/s1
InChIKeyWNJFEWOMTHUJAP-ZCFIWIBFSA-N
XLogP0.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
dimethyl (2R)-2-aminobutanedioate
CID 6994535
tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 87443348
tert-butyl 2-amino-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 90348684
tert-butyl 2-amino-3-(3-methoxy-3-oxopropoxy)propanoate
CID 175589320
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate (CID 14352279) is 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate is COC(=O)C[C@@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate?
The InChIKey is WNJFEWOMTHUJAP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-8(12)6(10)5-7(11)13-4/h6H,5,10H2,1-4H3/t6-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate?
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate has a molecular weight of 203.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate is sourced from PubChem (CID 14352279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).