(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol

C26H47NO3 — CID 15984856

IUPAC(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)26(30)24(21-28)27-22(2)23-18-15-14-16-19-23/h14-16,18-19,22,24-30H,3-13,17,20-21H2,1-2H3/t22-,24+,25-,26+/m1/s1
InChIKeyZFHOQIRIGFMONK-DSYNPFFXSA-N
MW421.67 g/mol
LogP5.51
Rot. Bonds19

About (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol

(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol (PubChem CID 15984856) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol
PubChem CID15984856
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)26(30)24(21-28)27-22(2)23-18-15-14-16-19-23/h14-16,18-19,22,24-30H,3-13,17,20-21H2,1-2H3/t22-,24+,25-,26+/m1/s1
InChIKeyZFHOQIRIGFMONK-DSYNPFFXSA-N
XLogP5.51
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
CID 70991072
(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
CID 56653266
dicyclohexyl-methyl-[1-(1-phenylethylamino)undecyl]phosphanium
CID 22750561
(1R)-1-phenyloctan-1-ol
CID 12794259
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
N-(1-phenylethyl)hexan-2-amine
CID 43755937
4-[1-(heptan-2-ylamino)ethyl]phenol
CID 43572743
2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide
CID 24740321
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 171461966
(2R)-2-phenylheptan-3-ol
CID 91322845
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]hexan-1-amine
CID 81395700
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol?
The IUPAC name of (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol (CID 15984856) is (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol?
The canonical SMILES for (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol?
The InChIKey is ZFHOQIRIGFMONK-DSYNPFFXSA-N. The full InChI is InChI=1S/C26H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)26(30)24(21-28)27-22(2)23-18-15-14-16-19-23/h14-16,18-19,22,24-30H,3-13,17,20-21H2,1-2H3/t22-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol?
(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol has a molecular weight of 421.67 g/mol, XLogP of 5.51, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol is sourced from PubChem (CID 15984856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).