3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid

C20H25N5O6S — CID 70190025

IUPAC3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
SMILESCCCOC(=O)NC(CC(=O)O)c1cccc(NS(=O)(=O)c2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C20H25N5O6S/c1-2-9-31-20(28)24-17(12-18(26)27)13-5-3-7-15(10-13)25-32(29,30)16-8-4-6-14(11-16)23-19(21)22/h3-8,10-11,17,25H,2,9,12H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23)
InChIKeyYAROKJXLMQFHKW-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.04
Rot. Bonds10

About 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid (PubChem CID 70190025) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
PubChem CID70190025
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
SMILESCCCOC(=O)NC(CC(=O)O)c1cccc(NS(=O)(=O)c2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C20H25N5O6S/c1-2-9-31-20(28)24-17(12-18(26)27)13-5-3-7-15(10-13)25-32(29,30)16-8-4-6-14(11-16)23-19(21)22/h3-8,10-11,17,25H,2,9,12H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23)
InChIKeyYAROKJXLMQFHKW-UHFFFAOYSA-N
XLogP2.04
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid (CID 70190025) is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid is CCCOC(=O)NC(CC(=O)O)c1cccc(NS(=O)(=O)c2cccc(N=C(N)N)c2)c1.
What is the InChIKey of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid?
The InChIKey is YAROKJXLMQFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-2-9-31-20(28)24-17(12-18(26)27)13-5-3-7-15(10-13)25-32(29,30)16-8-4-6-14(11-16)23-19(21)22/h3-8,10-11,17,25H,2,9,12H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23).
What are the key properties of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid?
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid has a molecular weight of 463.52 g/mol, XLogP of 2.04, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70190025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).