4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid

C12H17N3O5S — CID 64895393

IUPAC4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17N3O5S/c13-10(5-6-11(16)17)12(18)15-7-8-1-3-9(4-2-8)21(14,19)20/h1-4,10H,5-7,13H2,(H,15,18)(H,16,17)(H2,14,19,20)
InChIKeyHIEHAJYFPZNLBR-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.86
Rot. Bonds7

About 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid

4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid (PubChem CID 64895393) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
PubChem CID64895393
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17N3O5S/c13-10(5-6-11(16)17)12(18)15-7-8-1-3-9(4-2-8)21(14,19)20/h1-4,10H,5-7,13H2,(H,15,18)(H,16,17)(H2,14,19,20)
InChIKeyHIEHAJYFPZNLBR-UHFFFAOYSA-N
XLogP-0.86
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 107218367
2-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4878395
4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid
CID 110839428
2-phenyl-2-phenylsulfanyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 2904729
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid (CID 64895393) is 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid is NC(CCC(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid?
The InChIKey is HIEHAJYFPZNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-10(5-6-11(16)17)12(18)15-7-8-1-3-9(4-2-8)21(14,19)20/h1-4,10H,5-7,13H2,(H,15,18)(H,16,17)(H2,14,19,20).
What are the key properties of 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid?
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 64895393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).