4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid

C13H19N3O5S — CID 110839428

IUPAC4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid
SMILESNCCc1ccc(S(=O)(=O)NC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C13H19N3O5S/c14-8-7-9-1-3-10(4-2-9)22(20,21)16-13(19)11(15)5-6-12(17)18/h1-4,11H,5-8,14-15H2,(H,16,19)(H,17,18)
InChIKeyPYULJRVDKZWHNT-UHFFFAOYSA-N
MW329.38 g/mol
LogP-0.82
Rot. Bonds8

About 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid

4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid (PubChem CID 110839428) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid
PubChem CID110839428
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid
SMILESNCCc1ccc(S(=O)(=O)NC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C13H19N3O5S/c14-8-7-9-1-3-10(4-2-9)22(20,21)16-13(19)11(15)5-6-12(17)18/h1-4,11H,5-8,14-15H2,(H,16,19)(H,17,18)
InChIKeyPYULJRVDKZWHNT-UHFFFAOYSA-N
XLogP-0.82
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[4-(2-aminoethyl)phenyl]sulfonylpropanamide
CID 110839421
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
6-amino-N-[4-(2-aminoethyl)phenyl]sulfonylhexanamide
CID 110839422
N-[4-(2-aminoethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
CID 110839455
4-amino-5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890887
(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
CID 3045698
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea
CID 142963691
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
(4R)-4-amino-4-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 67626596

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid (CID 110839428) is 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid is NCCc1ccc(S(=O)(=O)NC(=O)C(N)CCC(=O)O)cc1.
What is the InChIKey of 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
The InChIKey is PYULJRVDKZWHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c14-8-7-9-1-3-10(4-2-9)22(20,21)16-13(19)11(15)5-6-12(17)18/h1-4,11H,5-8,14-15H2,(H,16,19)(H,17,18).
What are the key properties of 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid?
4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid has a molecular weight of 329.38 g/mol, XLogP of -0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 110839428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).