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

C21H28N2O9S — CID 71773570

IUPAC2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;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)
InChIKeyONTBADWZONVLHF-UHFFFAOYSA-N
MW484.53 g/mol
LogP1.18
Rot. Bonds12

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

2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid (PubChem CID 71773570) has the molecular formula C21H28N2O9S and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid
PubChem CID71773570
Molecular FormulaC21H28N2O9S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;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)
InChIKeyONTBADWZONVLHF-UHFFFAOYSA-N
XLogP1.18
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]acetate;4-methylbenzenesulfonic acid
CID 171376486
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]acetic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid (CID 71773570) is 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;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]acetic acid;4-methylbenzenesulfonic acid?
The InChIKey is ONTBADWZONVLHF-UHFFFAOYSA-N. 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).
What are the key properties of 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid?
2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid has a molecular weight of 484.53 g/mol, XLogP of 1.18, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71773570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).