6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid

C28H33N3O12 — CID 59939825

IUPAC6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid
SMILESO=C(O)CC(CCCN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H33N3O12/c32-23(33)12-18(19-7-1-2-8-20(19)30(14-25(36)37)15-26(38)39)6-5-11-29(13-24(34)35)21-9-3-4-10-22(21)31(16-27(40)41)17-28(42)43/h1-4,7-10,18H,5-6,11-17H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyPDASGFFNTBDUIN-UHFFFAOYSA-N
MW603.58 g/mol
LogP1.57
Rot. Bonds20

About 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid

6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid (PubChem CID 59939825) has the molecular formula C28H33N3O12 and a molecular weight of 603.58 g/mol. Its IUPAC name is 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid
PubChem CID59939825
Molecular FormulaC28H33N3O12
Molecular Weight603.58 g/mol
Exact Mass603.21
IUPAC Name6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid
SMILESO=C(O)CC(CCCN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H33N3O12/c32-23(33)12-18(19-7-1-2-8-20(19)30(14-25(36)37)15-26(38)39)6-5-11-29(13-24(34)35)21-9-3-4-10-22(21)31(16-27(40)41)17-28(42)43/h1-4,7-10,18H,5-6,11-17H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyPDASGFFNTBDUIN-UHFFFAOYSA-N
XLogP1.57
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
CID 90830010
2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid
CID 23422801
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835
2-[2-amino-N-(2-fluoroethyl)anilino]acetic acid
CID 80696045
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
(3S)-7-amino-3-phenylheptanoic acid
CID 70002010
CID 131879696
CID 131879696
(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid
CID 70081140
2-[2-[bis(2-fluoro-2-oxoethyl)amino]-N-(2-fluoro-2-oxoethyl)anilino]acetyl fluoride
CID 156579956
2-[N-(2-aminoethyl)-2-(trifluoromethyl)anilino]acetic acid
CID 117013526
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017

Frequently Asked Questions

What is the IUPAC name of 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid?
The IUPAC name of 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid (CID 59939825) is 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid.
What is the SMILES notation for 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid?
The canonical SMILES for 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid is O=C(O)CC(CCCN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid?
The InChIKey is PDASGFFNTBDUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O12/c32-23(33)12-18(19-7-1-2-8-20(19)30(14-25(36)37)15-26(38)39)6-5-11-29(13-24(34)35)21-9-3-4-10-22(21)31(16-27(40)41)17-28(42)43/h1-4,7-10,18H,5-6,11-17H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid?
6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid has a molecular weight of 603.58 g/mol, XLogP of 1.57, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid is sourced from PubChem (CID 59939825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).