2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid

C14H17NO5 — CID 45067979

IUPAC2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(NCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-9-2-4-10(5-3-9)12(16)8-11(14(19)20)15-7-6-13(17)18/h2-5,11,15H,6-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDGZDFDAVEQPSED-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.09
Rot. Bonds8

About 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid

2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 45067979) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID45067979
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(NCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-9-2-4-10(5-3-9)12(16)8-11(14(19)20)15-7-6-13(17)18/h2-5,11,15H,6-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDGZDFDAVEQPSED-UHFFFAOYSA-N
XLogP1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
(2R)-4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683168
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 7104150
4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 4020703
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid (CID 45067979) is 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(NCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is DGZDFDAVEQPSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-2-4-10(5-3-9)12(16)8-11(14(19)20)15-7-6-13(17)18/h2-5,11,15H,6-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 45067979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).