(2S,3R)-2-amino-1-phenyloctadecan-3-ol

C24H43NO — CID 118735812

IUPAC(2S,3R)-2-amino-1-phenyloctadecan-3-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)23(25)21-22-18-15-14-16-19-22/h14-16,18-19,23-24,26H,2-13,17,20-21,25H2,1H3/t23-,24+/m0/s1
InChIKeyVIIOUTCMRDAYQF-BJKOFHAPSA-N
MW361.61 g/mol
LogP6.40
Rot. Bonds17

About (2S,3R)-2-amino-1-phenyloctadecan-3-ol

(2S,3R)-2-amino-1-phenyloctadecan-3-ol (PubChem CID 118735812) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-phenyloctadecan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-phenyloctadecan-3-ol
PubChem CID118735812
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name(2S,3R)-2-amino-1-phenyloctadecan-3-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)23(25)21-22-18-15-14-16-19-22/h14-16,18-19,23-24,26H,2-13,17,20-21,25H2,1H3/t23-,24+/m0/s1
InChIKeyVIIOUTCMRDAYQF-BJKOFHAPSA-N
XLogP6.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,3R)-2-amino-3-hydroxydodecyl]phenol
CID 118735813
3-amino-2-benzyltetradecane-1,1-diol
CID 67318638
(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228641
(3R,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228640
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
CID 57428241
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
2-benzyltetradecylbenzene
CID 22920205
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
1-phenylmethoxydecan-1-ol
CID 152749890

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-phenyloctadecan-3-ol?
The IUPAC name of (2S,3R)-2-amino-1-phenyloctadecan-3-ol (CID 118735812) is (2S,3R)-2-amino-1-phenyloctadecan-3-ol.
What is the SMILES notation for (2S,3R)-2-amino-1-phenyloctadecan-3-ol?
The canonical SMILES for (2S,3R)-2-amino-1-phenyloctadecan-3-ol is CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-amino-1-phenyloctadecan-3-ol?
The InChIKey is VIIOUTCMRDAYQF-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)23(25)21-22-18-15-14-16-19-22/h14-16,18-19,23-24,26H,2-13,17,20-21,25H2,1H3/t23-,24+/m0/s1.
What are the key properties of (2S,3R)-2-amino-1-phenyloctadecan-3-ol?
(2S,3R)-2-amino-1-phenyloctadecan-3-ol has a molecular weight of 361.61 g/mol, XLogP of 6.40, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-phenyloctadecan-3-ol is sourced from PubChem (CID 118735812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).