(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid

C21H41N3O6 — CID 163051310

IUPAC(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILESCCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N=C(N)N)C(=O)O
InChIInChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16-,17-,18+,19+/m0/s1
InChIKeyFFZVMOYYSHXZHW-VHDQSNQWSA-N
MW431.57 g/mol
LogP1.02
Rot. Bonds18

About (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid

(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid (PubChem CID 163051310) has the molecular formula C21H41N3O6 and a molecular weight of 431.57 g/mol. Its IUPAC name is (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
PubChem CID163051310
Molecular FormulaC21H41N3O6
Molecular Weight431.57 g/mol
Exact Mass431.30
IUPAC Name(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILESCCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N=C(N)N)C(=O)O
InChIInChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16-,17-,18+,19+/m0/s1
InChIKeyFFZVMOYYSHXZHW-VHDQSNQWSA-N
XLogP1.02
TPSA182.62 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 51.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439076
(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6475782
(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439079
(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid
CID 10071415
2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine
CID 46832081
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
octacos-21-en-10-ol
CID 163011476
14-hydroxyicos-2-enoic acid
CID 54225996
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
4-hydroxydocosa-9,13-dienoic acid
CID 139805405
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The IUPAC name of (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid (CID 163051310) is (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The canonical SMILES for (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid is CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N=C(N)N)C(=O)O.
What is the InChIKey of (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The InChIKey is FFZVMOYYSHXZHW-VHDQSNQWSA-N. The full InChI is InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16-,17-,18+,19+/m0/s1.
What are the key properties of (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid?
(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid has a molecular weight of 431.57 g/mol, XLogP of 1.02, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid is sourced from PubChem (CID 163051310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).