2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid

C34H26N2O4S2 — CID 154653313

IUPAC2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cccc2ccccc12)c1ccc(N(CC(=O)O)Sc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C34H26N2O4S2/c37-33(38)21-35(41-31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)42-32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40)
InChIKeyAKOZOTRVNDNOJM-UHFFFAOYSA-N
MW590.73 g/mol
LogP8.34
Rot. Bonds10

About 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid

2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid (PubChem CID 154653313) has the molecular formula C34H26N2O4S2 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid
PubChem CID154653313
Molecular FormulaC34H26N2O4S2
Molecular Weight590.73 g/mol
Exact Mass590.13
IUPAC Name2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cccc2ccccc12)c1ccc(N(CC(=O)O)Sc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C34H26N2O4S2/c37-33(38)21-35(41-31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)42-32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40)
InChIKeyAKOZOTRVNDNOJM-UHFFFAOYSA-N
XLogP8.34
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid
CID 154653354
2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
CID 143878936
3-naphthalen-1-ylsulfanyl-1-phenylpropan-1-one
CID 12667048
2-[carboxymethyl-[(1S)-1-naphthalen-1-ylethyl]amino]acetic acid
CID 118026822
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
CID 40645894
2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 155007418
chloro(naphthalen-1-yl)carbamic acid;hydrochloride
CID 88734221
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 154997964
2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid
CID 23422690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid (CID 154653313) is 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid is O=C(O)CN(Sc1cccc2ccccc12)c1ccc(N(CC(=O)O)Sc2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid?
The InChIKey is AKOZOTRVNDNOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O4S2/c37-33(38)21-35(41-31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)42-32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid?
2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid has a molecular weight of 590.73 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid is sourced from PubChem (CID 154653313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).