(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol

C26H25NO2 — CID 88729424

IUPAC(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
SMILESC[C@H](O)C(C)(CO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H25NO2/c1-16(29)26(2,15-28)27-14-18-12-13-23-21-10-4-7-17-6-3-9-20(24(17)21)22-11-5-8-19(18)25(22)23/h3-13,16,27-29H,14-15H2,1-2H3/t16-,26?/m0/s1
InChIKeyOIFSMTQUSATRST-AJWVYOOVSA-N
MW383.49 g/mol
LogP4.96
Rot. Bonds5

About (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol

(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol (PubChem CID 88729424) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol.

Molecular Properties

Compound Name(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
PubChem CID88729424
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
SMILESC[C@H](O)C(C)(CO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H25NO2/c1-16(29)26(2,15-28)27-14-18-12-13-23-21-10-4-7-17-6-3-9-20(24(17)21)22-11-5-8-19(18)25(22)23/h3-13,16,27-29H,14-15H2,1-2H3/t16-,26?/m0/s1
InChIKeyOIFSMTQUSATRST-AJWVYOOVSA-N
XLogP4.96
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
CID 57191355
(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
CID 86742932
methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)
CID 173402104
2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
CID 13375380
2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride
CID 21247318
2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol
CID 88631033
2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol
CID 21247352
(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol
CID 125479425
3-methyl-3-(naphthalen-1-ylmethylamino)pentan-1-ol
CID 103774843
ethane-1,2-diol;perylene
CID 87614452
2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol
CID 167564954
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol?
The IUPAC name of (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol (CID 88729424) is (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol.
What is the SMILES notation for (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol?
The canonical SMILES for (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol is C[C@H](O)C(C)(CO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol?
The InChIKey is OIFSMTQUSATRST-AJWVYOOVSA-N. The full InChI is InChI=1S/C26H25NO2/c1-16(29)26(2,15-28)27-14-18-12-13-23-21-10-4-7-17-6-3-9-20(24(17)21)22-11-5-8-19(18)25(22)23/h3-13,16,27-29H,14-15H2,1-2H3/t16-,26?/m0/s1.
What are the key properties of (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol?
(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol has a molecular weight of 383.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol is sourced from PubChem (CID 88729424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).