3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid

C28H28N2O8S2 — CID 151966350

IUPAC3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
SMILESO=C(O)CCN(CCN(CCC(=O)O)S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H28N2O8S2/c31-27(32)13-15-29(39(35,36)25-11-9-21-5-1-3-7-23(21)19-25)17-18-30(16-14-28(33)34)40(37,38)26-12-10-22-6-2-4-8-24(22)20-26/h1-12,19-20H,13-18H2,(H,31,32)(H,33,34)
InChIKeyTZSYLKHCRLGUGJ-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.62
Rot. Bonds13

About 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid

3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid (PubChem CID 151966350) has the molecular formula C28H28N2O8S2 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
PubChem CID151966350
Molecular FormulaC28H28N2O8S2
Molecular Weight584.67 g/mol
Exact Mass584.13
IUPAC Name3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
SMILESO=C(O)CCN(CCN(CCC(=O)O)S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H28N2O8S2/c31-27(32)13-15-29(39(35,36)25-11-9-21-5-1-3-7-23(21)19-25)17-18-30(16-14-28(33)34)40(37,38)26-12-10-22-6-2-4-8-24(22)20-26/h1-12,19-20H,13-18H2,(H,31,32)(H,33,34)
InChIKeyTZSYLKHCRLGUGJ-UHFFFAOYSA-N
XLogP3.62
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
N-benzyl-3-[benzyl(naphthalen-2-ylsulfonyl)amino]-N-(2-phenylethyl)propanamide
CID 3930265
N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343
3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 119232709
6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015981
[4-[[naphthalen-2-ylsulfonyl(propyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025832
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
N-(2-hydroxyethyl)-N-phenylnaphthalene-2-sulfonamide
CID 38869062
N-hydroxy-2-[naphthalen-2-ylsulfonyl(pyridin-2-ylmethyl)amino]acetamide
CID 91027075
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid?
The IUPAC name of 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid (CID 151966350) is 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid is O=C(O)CCN(CCN(CCC(=O)O)S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid?
The InChIKey is TZSYLKHCRLGUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8S2/c31-27(32)13-15-29(39(35,36)25-11-9-21-5-1-3-7-23(21)19-25)17-18-30(16-14-28(33)34)40(37,38)26-12-10-22-6-2-4-8-24(22)20-26/h1-12,19-20H,13-18H2,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid?
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid has a molecular weight of 584.67 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid is sourced from PubChem (CID 151966350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).