2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid

C14H18N2O5 — CID 12552996

IUPAC2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid
SMILESCc1ccc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-9-3-4-10(2)11(5-9)15-12(17)6-16(7-13(18)19)8-14(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)
InChIKeyXQPIALCZXISDPU-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.71
Rot. Bonds7

About 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid

2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 12552996) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid
PubChem CID12552996
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid
SMILESCc1ccc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-9-3-4-10(2)11(5-9)15-12(17)6-16(7-13(18)19)8-14(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)
InChIKeyXQPIALCZXISDPU-UHFFFAOYSA-N
XLogP0.71
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326666
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propylamino]propanoic acid
CID 82326667
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
2-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064165
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
2-(N-acetyl-2,4-dimethylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113167944
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
N-(2,5-dimethylphenyl)-N'-methyl-N'-phenylpropanediamide
CID 108953156
2-[cyclopropyl-[(2,5-dimethylphenyl)carbamoyl]amino]acetic acid
CID 54978482
N-(2,5-dimethylphenyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045365
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656682

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid (CID 12552996) is 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid is Cc1ccc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is XQPIALCZXISDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-3-4-10(2)11(5-9)15-12(17)6-16(7-13(18)19)8-14(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid?
2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 12552996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).