2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid

C19H21N5O8S — CID 155093641

IUPAC2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)NC(CC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C19H21N5O8S/c20-19(21)23-13-5-3-12(4-6-13)18(29)32-14-7-1-11(2-8-14)10-22-33(30,31)24-15(17(27)28)9-16(25)26/h1-8,15,22,24H,9-10H2,(H,25,26)(H,27,28)(H4,20,21,23)
InChIKeyFFNJHKFMTHBNBB-UHFFFAOYSA-N
MW479.47 g/mol
LogP-0.34
Rot. Bonds11

About 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid (PubChem CID 155093641) has the molecular formula C19H21N5O8S and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
PubChem CID155093641
Molecular FormulaC19H21N5O8S
Molecular Weight479.47 g/mol
Exact Mass479.11
IUPAC Name2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)NC(CC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C19H21N5O8S/c20-19(21)23-13-5-3-12(4-6-13)18(29)32-14-7-1-11(2-8-14)10-22-33(30,31)24-15(17(27)28)9-16(25)26/h1-8,15,22,24H,9-10H2,(H,25,26)(H,27,28)(H4,20,21,23)
InChIKeyFFNJHKFMTHBNBB-UHFFFAOYSA-N
XLogP-0.34
TPSA223.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 155093693
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 155093747
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
CID 142578987
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride
CID 155093552
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride
CID 155093444
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 155093542
4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
CID 155259366
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
CID 155107269
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid
CID 146540339
(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid
CID 146540316

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid?
The IUPAC name of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid (CID 155093641) is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid.
What is the SMILES notation for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid?
The canonical SMILES for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)NC(CC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid?
The InChIKey is FFNJHKFMTHBNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O8S/c20-19(21)23-13-5-3-12(4-6-13)18(29)32-14-7-1-11(2-8-14)10-22-33(30,31)24-15(17(27)28)9-16(25)26/h1-8,15,22,24H,9-10H2,(H,25,26)(H,27,28)(H4,20,21,23).
What are the key properties of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid?
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid has a molecular weight of 479.47 g/mol, XLogP of -0.34, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid is sourced from PubChem (CID 155093641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).