(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol

C13H22N2O4 — CID 11380211

IUPAC(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1cc(N)c(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1C
InChIInChI=1S/C13H22N2O4/c1-7-3-9(14)10(4-8(7)2)15-5-11(17)13(19)12(18)6-16/h3-4,11-13,15-19H,5-6,14H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyWHEAGFYACXWFAK-XQQFMLRXSA-N
MW270.33 g/mol
LogP-0.63
Rot. Bonds6

About (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol

(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol (PubChem CID 11380211) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol
PubChem CID11380211
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1cc(N)c(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1C
InChIInChI=1S/C13H22N2O4/c1-7-3-9(14)10(4-8(7)2)15-5-11(17)13(19)12(18)6-16/h3-4,11-13,15-19H,5-6,14H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyWHEAGFYACXWFAK-XQQFMLRXSA-N
XLogP-0.63
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol (CID 11380211) is (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol is Cc1cc(N)c(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1C.
What is the InChIKey of (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol?
The InChIKey is WHEAGFYACXWFAK-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-7-3-9(14)10(4-8(7)2)15-5-11(17)13(19)12(18)6-16/h3-4,11-13,15-19H,5-6,14H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol?
(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol has a molecular weight of 270.33 g/mol, XLogP of -0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 11380211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).