(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid

C20H20N4O8 — CID 155107273

IUPAC(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
SMILESCN(C(=O)Oc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H20N4O8/c1-24(15(17(27)28)10-16(25)26)20(30)32-14-8-6-13(7-9-14)31-18(29)11-2-4-12(5-3-11)23-19(21)22/h2-9,15H,10H2,1H3,(H,25,26)(H,27,28)(H4,21,22,23)/t15-/m0/s1
InChIKeyLFUAUYPFNHFTNX-HNNXBMFYSA-N
MW444.40 g/mol
LogP1.17
Rot. Bonds8

About (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid (PubChem CID 155107273) has the molecular formula C20H20N4O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
PubChem CID155107273
Molecular FormulaC20H20N4O8
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Name(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
SMILESCN(C(=O)Oc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H20N4O8/c1-24(15(17(27)28)10-16(25)26)20(30)32-14-8-6-13(7-9-14)31-18(29)11-2-4-12(5-3-11)23-19(21)22/h2-9,15H,10H2,1H3,(H,25,26)(H,27,28)(H4,21,22,23)/t15-/m0/s1
InChIKeyLFUAUYPFNHFTNX-HNNXBMFYSA-N
XLogP1.17
TPSA194.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.17
H-Bond Donors ≤ 54
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]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
(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
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
CID 155259366
(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid
CID 155107173
2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
CID 155093385
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57279430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid (CID 155107273) is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid is CN(C(=O)Oc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid?
The InChIKey is LFUAUYPFNHFTNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O8/c1-24(15(17(27)28)10-16(25)26)20(30)32-14-8-6-13(7-9-14)31-18(29)11-2-4-12(5-3-11)23-19(21)22/h2-9,15H,10H2,1H3,(H,25,26)(H,27,28)(H4,21,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid?
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid has a molecular weight of 444.40 g/mol, XLogP of 1.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid is sourced from PubChem (CID 155107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).