(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid

C24H24N2O9S — CID 155513191

IUPAC(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H24N2O9S/c1-35-15-6-8-16(9-7-15)36(33,34)26(14-23(29)30)21-12-10-19(17-4-2-3-5-18(17)21)25-20(24(31)32)11-13-22(27)28/h2-10,12,20,25H,11,13-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyRSZVDGOMTAKJNW-FQEVSTJZSA-N
MW516.53 g/mol
LogP2.86
Rot. Bonds12

About (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid

(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid (PubChem CID 155513191) has the molecular formula C24H24N2O9S and a molecular weight of 516.53 g/mol. Its IUPAC name is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid
PubChem CID155513191
Molecular FormulaC24H24N2O9S
Molecular Weight516.53 g/mol
Exact Mass516.12
IUPAC Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H24N2O9S/c1-35-15-6-8-16(9-7-15)36(33,34)26(14-23(29)30)21-12-10-19(17-4-2-3-5-18(17)21)25-20(24(31)32)11-13-22(27)28/h2-10,12,20,25H,11,13-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyRSZVDGOMTAKJNW-FQEVSTJZSA-N
XLogP2.86
TPSA170.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid (CID 155513191) is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid?
The InChIKey is RSZVDGOMTAKJNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O9S/c1-35-15-6-8-16(9-7-15)36(33,34)26(14-23(29)30)21-12-10-19(17-4-2-3-5-18(17)21)25-20(24(31)32)11-13-22(27)28/h2-10,12,20,25H,11,13-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid?
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid has a molecular weight of 516.53 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid is sourced from PubChem (CID 155513191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).