dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride

C14H19ClN2O5 — CID 119768777

IUPACdimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
SMILESCOC(=O)CC(NC(=O)Cc1ccc(N)cc1)C(=O)OC.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-20-13(18)8-11(14(19)21-2)16-12(17)7-9-3-5-10(15)6-4-9;/h3-6,11H,7-8,15H2,1-2H3,(H,16,17);1H
InChIKeyUDUZCSLGGBSGOK-UHFFFAOYSA-N
MW330.77 g/mol
LogP0.45
Rot. Bonds6

About dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride

dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride (PubChem CID 119768777) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
PubChem CID119768777
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Namedimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
SMILESCOC(=O)CC(NC(=O)Cc1ccc(N)cc1)C(=O)OC.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-20-13(18)8-11(14(19)21-2)16-12(17)7-9-3-5-10(15)6-4-9;/h3-6,11H,7-8,15H2,1-2H3,(H,16,17);1H
InChIKeyUDUZCSLGGBSGOK-UHFFFAOYSA-N
XLogP0.45
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
CID 71358472
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 107338809
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
2-(4-aminophenyl)-N-(3-methylpentan-2-yl)acetamide
CID 54950191
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride?
The IUPAC name of dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride (CID 119768777) is dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride.
What is the SMILES notation for dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride?
The canonical SMILES for dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride is COC(=O)CC(NC(=O)Cc1ccc(N)cc1)C(=O)OC.Cl.
What is the InChIKey of dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride?
The InChIKey is UDUZCSLGGBSGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5.ClH/c1-20-13(18)8-11(14(19)21-2)16-12(17)7-9-3-5-10(15)6-4-9;/h3-6,11H,7-8,15H2,1-2H3,(H,16,17);1H.
What are the key properties of dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride?
dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride is sourced from PubChem (CID 119768777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).