4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid

C18H24N2O7S2 — CID 58402443

IUPAC4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCSSc1ccccn1
InChIInChI=1S/C18H24N2O7S2/c21-13(7-12-28-29-14-3-1-2-11-19-14)20-18(8-4-15(22)23,9-5-16(24)25)10-6-17(26)27/h1-3,11H,4-10,12H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyILXRYFPEVGJQNG-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.66
Rot. Bonds15

About 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid

4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid (PubChem CID 58402443) has the molecular formula C18H24N2O7S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
PubChem CID58402443
Molecular FormulaC18H24N2O7S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCSSc1ccccn1
InChIInChI=1S/C18H24N2O7S2/c21-13(7-12-28-29-14-3-1-2-11-19-14)20-18(8-4-15(22)23,9-5-16(24)25)10-6-17(26)27/h1-3,11H,4-10,12H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyILXRYFPEVGJQNG-UHFFFAOYSA-N
XLogP2.66
TPSA153.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
CID 58479099
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-cycloheptyl-3-(pyridin-2-yldisulfanyl)propanamide
CID 129099202
ditert-butyl 4-[5-amino-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;3-(pyridin-2-yldisulfanyl)propanoic acid
CID 123321723
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]heptanedioic acid;ditert-butyl 4-[5-amino-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;3-(phenyldisulfanyl)propanoic acid;propan-1-amine
CID 159441553
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid (CID 58402443) is 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCSSc1ccccn1.
What is the InChIKey of 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid?
The InChIKey is ILXRYFPEVGJQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S2/c21-13(7-12-28-29-14-3-1-2-11-19-14)20-18(8-4-15(22)23,9-5-16(24)25)10-6-17(26)27/h1-3,11H,4-10,12H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid?
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid has a molecular weight of 444.53 g/mol, XLogP of 2.66, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid is sourced from PubChem (CID 58402443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).