2-(4-methoxycarbonylanilino)butanedioic acid

C12H13NO6 — CID 59772127

IUPAC2-(4-methoxycarbonylanilino)butanedioic acid
SMILESCOC(=O)c1ccc(NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H13NO6/c1-19-12(18)7-2-4-8(5-3-7)13-9(11(16)17)6-10(14)15/h2-5,9,13H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyTYQRSHDWSLERIX-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.81
Rot. Bonds6

About 2-(4-methoxycarbonylanilino)butanedioic acid

2-(4-methoxycarbonylanilino)butanedioic acid (PubChem CID 59772127) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(4-methoxycarbonylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonylanilino)butanedioic acid
PubChem CID59772127
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-(4-methoxycarbonylanilino)butanedioic acid
SMILESCOC(=O)c1ccc(NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H13NO6/c1-19-12(18)7-2-4-8(5-3-7)13-9(11(16)17)6-10(14)15/h2-5,9,13H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyTYQRSHDWSLERIX-UHFFFAOYSA-N
XLogP0.81
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate
CID 112508956
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylanilino)butanedioic acid?
The IUPAC name of 2-(4-methoxycarbonylanilino)butanedioic acid (CID 59772127) is 2-(4-methoxycarbonylanilino)butanedioic acid.
What is the SMILES notation for 2-(4-methoxycarbonylanilino)butanedioic acid?
The canonical SMILES for 2-(4-methoxycarbonylanilino)butanedioic acid is COC(=O)c1ccc(NC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxycarbonylanilino)butanedioic acid?
The InChIKey is TYQRSHDWSLERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-19-12(18)7-2-4-8(5-3-7)13-9(11(16)17)6-10(14)15/h2-5,9,13H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-methoxycarbonylanilino)butanedioic acid?
2-(4-methoxycarbonylanilino)butanedioic acid has a molecular weight of 267.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylanilino)butanedioic acid is sourced from PubChem (CID 59772127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).