2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid

C23H36N2O7S2 — CID 15377194

IUPAC2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid
SMILESCC(C)(S)CN(CC(=O)O)CC(Cc1ccc(OCC(=O)O)cc1)N(CC(=O)O)CC(C)(C)S
InChIInChI=1S/C23H36N2O7S2/c1-22(2,33)14-24(11-19(26)27)10-17(25(12-20(28)29)15-23(3,4)34)9-16-5-7-18(8-6-16)32-13-21(30)31/h5-8,17,33-34H,9-15H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyUJBIPRFZTKFJIT-UHFFFAOYSA-N
MW516.68 g/mol
LogP2.25
Rot. Bonds16

About 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid

2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid (PubChem CID 15377194) has the molecular formula C23H36N2O7S2 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid
PubChem CID15377194
Molecular FormulaC23H36N2O7S2
Molecular Weight516.68 g/mol
Exact Mass516.20
IUPAC Name2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid
SMILESCC(C)(S)CN(CC(=O)O)CC(Cc1ccc(OCC(=O)O)cc1)N(CC(=O)O)CC(C)(C)S
InChIInChI=1S/C23H36N2O7S2/c1-22(2,33)14-24(11-19(26)27)10-17(25(12-20(28)29)15-23(3,4)34)9-16-5-7-18(8-6-16)32-13-21(30)31/h5-8,17,33-34H,9-15H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyUJBIPRFZTKFJIT-UHFFFAOYSA-N
XLogP2.25
TPSA127.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 67737067
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
CID 5487398
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid?
The IUPAC name of 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid (CID 15377194) is 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid is CC(C)(S)CN(CC(=O)O)CC(Cc1ccc(OCC(=O)O)cc1)N(CC(=O)O)CC(C)(C)S.
What is the InChIKey of 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid?
The InChIKey is UJBIPRFZTKFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O7S2/c1-22(2,33)14-24(11-19(26)27)10-17(25(12-20(28)29)15-23(3,4)34)9-16-5-7-18(8-6-16)32-13-21(30)31/h5-8,17,33-34H,9-15H2,1-4H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid?
2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid has a molecular weight of 516.68 g/mol, XLogP of 2.25, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid is sourced from PubChem (CID 15377194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).