(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid

C20H23N5O8S — CID 142578987

IUPAC(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
SMILESCN([C@@H](CC(=O)O)C(=O)O)S(=O)(=O)NCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C20H23N5O8S/c1-25(16(18(28)29)10-17(26)27)34(31,32)23-11-12-2-8-15(9-3-12)33-19(30)13-4-6-14(7-5-13)24-20(21)22/h2-9,16,23H,10-11H2,1H3,(H,26,27)(H,28,29)(H4,21,22,24)/t16-/m0/s1
InChIKeyDJIYZJFNXRXQJZ-INIZCTEOSA-N
MW493.50 g/mol
LogP0.00
Rot. Bonds11

About (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid (PubChem CID 142578987) has the molecular formula C20H23N5O8S and a molecular weight of 493.50 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
PubChem CID142578987
Molecular FormulaC20H23N5O8S
Molecular Weight493.50 g/mol
Exact Mass493.13
IUPAC Name(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
SMILESCN([C@@H](CC(=O)O)C(=O)O)S(=O)(=O)NCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C20H23N5O8S/c1-25(16(18(28)29)10-17(26)27)34(31,32)23-11-12-2-8-15(9-3-12)33-19(30)13-4-6-14(7-5-13)24-20(21)22/h2-9,16,23H,10-11H2,1H3,(H,26,27)(H,28,29)(H4,21,22,24)/t16-/m0/s1
InChIKeyDJIYZJFNXRXQJZ-INIZCTEOSA-N
XLogP0.00
TPSA214.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 50.00
H-Bond Donors ≤ 55
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

4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
CID 155259366
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
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
CID 155093641
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 155093693
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid
CID 155107173
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid (CID 142578987) is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid is CN([C@@H](CC(=O)O)C(=O)O)S(=O)(=O)NCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid?
The InChIKey is DJIYZJFNXRXQJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O8S/c1-25(16(18(28)29)10-17(26)27)34(31,32)23-11-12-2-8-15(9-3-12)33-19(30)13-4-6-14(7-5-13)24-20(21)22/h2-9,16,23H,10-11H2,1H3,(H,26,27)(H,28,29)(H4,21,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid?
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid has a molecular weight of 493.50 g/mol, XLogP of 0.00, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid is sourced from PubChem (CID 142578987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).