ditert-butyl (2R)-2-aminobutanedioate;hydrochloride

C12H24ClNO4 — CID 53229893

IUPACditert-butyl (2R)-2-aminobutanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m1./s1
InChIKeyGVLZIMQSYQDAHB-DDWIOCJRSA-N
MW281.78 g/mol
LogP1.81
Rot. Bonds3

About ditert-butyl (2R)-2-aminobutanedioate;hydrochloride

ditert-butyl (2R)-2-aminobutanedioate;hydrochloride (PubChem CID 53229893) has the molecular formula C12H24ClNO4 and a molecular weight of 281.78 g/mol. Its IUPAC name is ditert-butyl (2R)-2-aminobutanedioate;hydrochloride.

Molecular Properties

Compound Nameditert-butyl (2R)-2-aminobutanedioate;hydrochloride
PubChem CID53229893
Molecular FormulaC12H24ClNO4
Molecular Weight281.78 g/mol
Exact Mass281.14
IUPAC Nameditert-butyl (2R)-2-aminobutanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m1./s1
InChIKeyGVLZIMQSYQDAHB-DDWIOCJRSA-N
XLogP1.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino butanic acid t-butyl ester
CID 7019938
(S)-Diethyl 2-aminosuccinate hydrochloride
CID 18410295
Aspartic acid diethyl ester
CID 166845
Aspartic acid, 1,4-diethyl ester
CID 423728
L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
CID 2734892
L-Aspartic acid, bis(1,1-dimethylethyl) ester, hydrochloride
CID 13768146
4-tert-Butyl hydrogen L-aspartate
CID 7010570
(3S)-3-amino-4-(tert-butoxy)-4-oxobutanoic acid
CID 7016377
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2S)-2-aminobutanoate hydrochloride
CID 53628861
Dimethyl L-aspartate hydrochloride
CID 3084560
1,4-dimethyl (2R)-2-aminobutanedioate hydrochloride
CID 51051594

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-aminobutanedioate;hydrochloride?
The IUPAC name of ditert-butyl (2R)-2-aminobutanedioate;hydrochloride (CID 53229893) is ditert-butyl (2R)-2-aminobutanedioate;hydrochloride.
What is the SMILES notation for ditert-butyl (2R)-2-aminobutanedioate;hydrochloride?
The canonical SMILES for ditert-butyl (2R)-2-aminobutanedioate;hydrochloride is CC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of ditert-butyl (2R)-2-aminobutanedioate;hydrochloride?
The InChIKey is GVLZIMQSYQDAHB-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m1./s1.
What are the key properties of ditert-butyl (2R)-2-aminobutanedioate;hydrochloride?
ditert-butyl (2R)-2-aminobutanedioate;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-aminobutanedioate;hydrochloride is sourced from PubChem (CID 53229893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).