dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride

C14H19ClN2O5 — CID 119263133

IUPACdimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCC[C@H](N)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-4-11(15)12(17)16-10-6-8(13(18)20-2)5-9(7-10)14(19)21-3;/h5-7,11H,4,15H2,1-3H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyWPKCJDBGMIRMFO-MERQFXBCSA-N
MW330.77 g/mol
LogP1.36
Rot. Bonds5

About dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119263133) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID119263133
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Namedimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCC[C@H](N)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-4-11(15)12(17)16-10-6-8(13(18)20-2)5-9(7-10)14(19)21-3;/h5-7,11H,4,15H2,1-3H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyWPKCJDBGMIRMFO-MERQFXBCSA-N
XLogP1.36
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
CID 2888853
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261
dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
CID 70595910
5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
CID 62475221
5-[[(2S)-2-aminobutanoyl]amino]pyridine-3-carboxylic acid
CID 79022911
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride (CID 119263133) is dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride is CC[C@H](N)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.Cl.
What is the InChIKey of dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is WPKCJDBGMIRMFO-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18N2O5.ClH/c1-4-11(15)12(17)16-10-6-8(13(18)20-2)5-9(7-10)14(19)21-3;/h5-7,11H,4,15H2,1-3H3,(H,16,17);1H/t11-;/m0./s1.
What are the key properties of dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119263133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).