(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid

C21H25N5O6S — CID 155107173

IUPAC(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid
SMILESCc1cc(CNSN(C)[C@@H](CC(=O)O)C(=O)O)ccc1OC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C21H25N5O6S/c1-12-9-13(11-24-33-26(2)16(19(29)30)10-18(27)28)3-8-17(12)32-20(31)14-4-6-15(7-5-14)25-21(22)23/h3-9,16,24H,10-11H2,1-2H3,(H,27,28)(H,29,30)(H4,22,23,25)/t16-/m0/s1
InChIKeySEWXZSIMANVYSV-INIZCTEOSA-N
MW475.53 g/mol
LogP1.63
Rot. Bonds11

About (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid

(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid (PubChem CID 155107173) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid
PubChem CID155107173
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid
SMILESCc1cc(CNSN(C)[C@@H](CC(=O)O)C(=O)O)ccc1OC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C21H25N5O6S/c1-12-9-13(11-24-33-26(2)16(19(29)30)10-18(27)28)3-8-17(12)32-20(31)14-4-6-15(7-5-14)25-21(22)23/h3-9,16,24H,10-11H2,1-2H3,(H,27,28)(H,29,30)(H4,22,23,25)/t16-/m0/s1
InChIKeySEWXZSIMANVYSV-INIZCTEOSA-N
XLogP1.63
TPSA180.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
CID 142578987
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
CID 15942196
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
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
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]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 155093747
4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
CID 155259366
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
CID 155093385
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid (CID 155107173) is (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid is Cc1cc(CNSN(C)[C@@H](CC(=O)O)C(=O)O)ccc1OC(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid?
The InChIKey is SEWXZSIMANVYSV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-12-9-13(11-24-33-26(2)16(19(29)30)10-18(27)28)3-8-17(12)32-20(31)14-4-6-15(7-5-14)25-21(22)23/h3-9,16,24H,10-11H2,1-2H3,(H,27,28)(H,29,30)(H4,22,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid?
(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid has a molecular weight of 475.53 g/mol, XLogP of 1.63, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid is sourced from PubChem (CID 155107173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).