dimethyl (2S)-2-aminobutanedioate;hydrochloride

C6H12ClNO4 — CID 2734892

IUPACdimethyl (2S)-2-aminobutanedioate;hydrochloride
SMILESCOC(=O)C[C@H](N)C(=O)OC.Cl
InChIInChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m0./s1
InChIKeyPNLXWGDXZOYUKB-WCCKRBBISA-N
MW197.62 g/mol
LogP-0.53
Rot. Bonds3

About dimethyl (2S)-2-aminobutanedioate;hydrochloride

dimethyl (2S)-2-aminobutanedioate;hydrochloride (PubChem CID 2734892) has the molecular formula C6H12ClNO4 and a molecular weight of 197.62 g/mol. Its IUPAC name is dimethyl (2S)-2-aminobutanedioate;hydrochloride.

Molecular Properties

Compound Namedimethyl (2S)-2-aminobutanedioate;hydrochloride
PubChem CID2734892
Molecular FormulaC6H12ClNO4
Molecular Weight197.62 g/mol
Exact Mass197.05
IUPAC Namedimethyl (2S)-2-aminobutanedioate;hydrochloride
SMILESCOC(=O)C[C@H](N)C(=O)OC.Cl
InChIInChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m0./s1
InChIKeyPNLXWGDXZOYUKB-WCCKRBBISA-N
XLogP-0.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl (2S)-2-aminobutanedioate;hydrochloride 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

l-aspartic acid, sodium salt
CID 5460541
L-aspartate(1-)
CID 5460294
(2S)-2-aminobutanedioate;hydron
CID 173074227
Magnesium aspartate hydrochloride
CID 11593581
(3S)-3-amino-4-methoxy-4-oxobutanoic acid
CID 6994682
(2S)-4-acetoxy-2-ammoniobutanoate
CID 25244888
1,4-Dimethyl L-aspartate
CID 111207
Aspartic acid beta-methyl ester
CID 97368
(S)-Diethyl 2-aminosuccinate hydrochloride
CID 18410295
Aspartic acid diethyl ester
CID 166845
3-Amino-4-ethoxy-4-oxobutanoic acid
CID 274180
Aspartic acid, 1,4-diethyl ester
CID 423728

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-aminobutanedioate;hydrochloride?
The IUPAC name of dimethyl (2S)-2-aminobutanedioate;hydrochloride (CID 2734892) is dimethyl (2S)-2-aminobutanedioate;hydrochloride.
What is the SMILES notation for dimethyl (2S)-2-aminobutanedioate;hydrochloride?
The canonical SMILES for dimethyl (2S)-2-aminobutanedioate;hydrochloride is COC(=O)C[C@H](N)C(=O)OC.Cl.
What is the InChIKey of dimethyl (2S)-2-aminobutanedioate;hydrochloride?
The InChIKey is PNLXWGDXZOYUKB-WCCKRBBISA-N. The full InChI is InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m0./s1.
What are the key properties of dimethyl (2S)-2-aminobutanedioate;hydrochloride?
dimethyl (2S)-2-aminobutanedioate;hydrochloride has a molecular weight of 197.62 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-aminobutanedioate;hydrochloride is sourced from PubChem (CID 2734892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).