4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid

C21H17NO6 — CID 122189604

IUPAC4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid
SMILESO=C(O)CN(Cc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc2ccccc2c1
InChIInChI=1S/C21H17NO6/c23-19(24)12-22(16-7-6-14-3-1-2-4-15(14)10-16)11-13-5-8-17(20(25)26)18(9-13)21(27)28/h1-10H,11-12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHWFIKVFTSMGSPB-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.33
Rot. Bonds7

About 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid

4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid (PubChem CID 122189604) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid
PubChem CID122189604
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid
SMILESO=C(O)CN(Cc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc2ccccc2c1
InChIInChI=1S/C21H17NO6/c23-19(24)12-22(16-7-6-14-3-1-2-4-15(14)10-16)11-13-5-8-17(20(25)26)18(9-13)21(27)28/h1-10H,11-12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHWFIKVFTSMGSPB-UHFFFAOYSA-N
XLogP3.33
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl(naphthalen-2-yl)amino]ethyl]amino]acetic acid
CID 14389395
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid
CID 91445398
4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
CID 126649721
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65056826
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
CID 122189632
4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
CID 122189616
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
CID 115529550
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid?
The IUPAC name of 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid (CID 122189604) is 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid?
The canonical SMILES for 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid is O=C(O)CN(Cc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc2ccccc2c1.
What is the InChIKey of 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid?
The InChIKey is HWFIKVFTSMGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-19(24)12-22(16-7-6-14-3-1-2-4-15(14)10-16)11-13-5-8-17(20(25)26)18(9-13)21(27)28/h1-10H,11-12H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid?
4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid has a molecular weight of 379.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid is sourced from PubChem (CID 122189604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).