(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol

C13H19NO2 — CID 139427671

IUPAC(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol
SMILESCN[C@H](CO)[C@@H](O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-10-3-5-11(6-4-10)7-8-13(16)12(9-15)14-2/h3-8,12-16H,9H2,1-2H3/b8-7+/t12-,13+/m1/s1
InChIKeyZJVGKZJFLDELPJ-NAISLTENSA-N
MW221.30 g/mol
LogP0.95
Rot. Bonds5

About (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol

(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol (PubChem CID 139427671) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol
PubChem CID139427671
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol
SMILESCN[C@H](CO)[C@@H](O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-10-3-5-11(6-4-10)7-8-13(16)12(9-15)14-2/h3-8,12-16H,9H2,1-2H3/b8-7+/t12-,13+/m1/s1
InChIKeyZJVGKZJFLDELPJ-NAISLTENSA-N
XLogP0.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748
tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
CID 142667081
[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
CID 56839830
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol?
The IUPAC name of (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol (CID 139427671) is (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol is CN[C@H](CO)[C@@H](O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol?
The InChIKey is ZJVGKZJFLDELPJ-NAISLTENSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-3-5-11(6-4-10)7-8-13(16)12(9-15)14-2/h3-8,12-16H,9H2,1-2H3/b8-7+/t12-,13+/m1/s1.
What are the key properties of (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol?
(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol is sourced from PubChem (CID 139427671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).