2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid

C21H27N2O9S- — CID 171376486

IUPAC2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C([O-])CN(CCCCCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C14H20N2O6.C7H8O3S/c17-11-5-6-12(18)16(11)8-4-2-1-3-7-15(9-13(19)20)10-14(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4,7-10H2,(H,19,20)(H,21,22);2-5H,1H3,(H,8,9,10)/p-1
InChIKeyONTBADWZONVLHF-UHFFFAOYSA-M
MW483.52 g/mol
LogP-0.15
Rot. Bonds12

About 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid

2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid (PubChem CID 171376486) has the molecular formula C21H27N2O9S- and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid
PubChem CID171376486
Molecular FormulaC21H27N2O9S-
Molecular Weight483.52 g/mol
Exact Mass483.14
IUPAC Name2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C([O-])CN(CCCCCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C14H20N2O6.C7H8O3S/c17-11-5-6-12(18)16(11)8-4-2-1-3-7-15(9-13(19)20)10-14(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4,7-10H2,(H,19,20)(H,21,22);2-5H,1H3,(H,8,9,10)/p-1
InChIKeyONTBADWZONVLHF-UHFFFAOYSA-M
XLogP-0.15
TPSA172.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid
CID 71773570
benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid
CID 174826540
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid
CID 173443051
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146322844

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid (CID 171376486) is 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C([O-])CN(CCCCCCN1C(=O)C=CC1=O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid?
The InChIKey is ONTBADWZONVLHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N2O6.C7H8O3S/c17-11-5-6-12(18)16(11)8-4-2-1-3-7-15(9-13(19)20)10-14(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4,7-10H2,(H,19,20)(H,21,22);2-5H,1H3,(H,8,9,10)/p-1.
What are the key properties of 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid?
2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid has a molecular weight of 483.52 g/mol, XLogP of -0.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 171376486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).