2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid

C24H26N2O12 — CID 67478466

IUPAC2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(C2C(O)C(c3ccc(N(CC(=O)O)CC(=O)O)cc3O)C2O)c(O)c1
InChIInChI=1S/C24H26N2O12/c27-15-5-11(25(7-17(29)30)8-18(31)32)1-3-13(15)21-23(37)22(24(21)38)14-4-2-12(6-16(14)28)26(9-19(33)34)10-20(35)36/h1-6,21-24,27-28,37-38H,7-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyMCARPJWXVWWIOT-UHFFFAOYSA-N
MW534.47 g/mol
LogP-0.35
Rot. Bonds12

About 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid

2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid (PubChem CID 67478466) has the molecular formula C24H26N2O12 and a molecular weight of 534.47 g/mol. Its IUPAC name is 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid
PubChem CID67478466
Molecular FormulaC24H26N2O12
Molecular Weight534.47 g/mol
Exact Mass534.15
IUPAC Name2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(C2C(O)C(c3ccc(N(CC(=O)O)CC(=O)O)cc3O)C2O)c(O)c1
InChIInChI=1S/C24H26N2O12/c27-15-5-11(25(7-17(29)30)8-18(31)32)1-3-13(15)21-23(37)22(24(21)38)14-4-2-12(6-16(14)28)26(9-19(33)34)10-20(35)36/h1-6,21-24,27-28,37-38H,7-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyMCARPJWXVWWIOT-UHFFFAOYSA-N
XLogP-0.35
TPSA236.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 5-0.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol
CID 163561430
2-[3-tert-butyl-N-(carboxymethyl)anilino]acetic acid
CID 21131513
2-[N-(carboxymethyl)-3-phenoxyanilino]acetic acid
CID 59212023
2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid
CID 107701771
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[4-[(E)-2-[4-[bis(carboxymethyl)amino]-2-sulfophenyl]ethenyl]-N-(carboxymethyl)-3-sulfoanilino]acetic acid
CID 19067435
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-[2-amino-N-[(2,6-difluorophenyl)methyl]anilino]acetic acid
CID 114930488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid?
The IUPAC name of 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid (CID 67478466) is 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(C2C(O)C(c3ccc(N(CC(=O)O)CC(=O)O)cc3O)C2O)c(O)c1.
What is the InChIKey of 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid?
The InChIKey is MCARPJWXVWWIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O12/c27-15-5-11(25(7-17(29)30)8-18(31)32)1-3-13(15)21-23(37)22(24(21)38)14-4-2-12(6-16(14)28)26(9-19(33)34)10-20(35)36/h1-6,21-24,27-28,37-38H,7-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid?
2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid has a molecular weight of 534.47 g/mol, XLogP of -0.35, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid is sourced from PubChem (CID 67478466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).