(2S,3S)-2-amino-3-methylicosan-1-ol

C21H45NO — CID 118700758

IUPAC(2S,3S)-2-amino-3-methylicosan-1-ol
SMILESCCCCCCCCCCCCCCCCC[C@H](C)[C@H](N)CO
InChIInChI=1S/C21H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)21(22)19-23/h20-21,23H,3-19,22H2,1-2H3/t20-,21+/m0/s1
InChIKeyILFSNFGBYNLRSP-LEWJYISDSA-N
MW327.60 g/mol
LogP6.20
Rot. Bonds18

About (2S,3S)-2-amino-3-methylicosan-1-ol

(2S,3S)-2-amino-3-methylicosan-1-ol (PubChem CID 118700758) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylicosan-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylicosan-1-ol
PubChem CID118700758
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC Name(2S,3S)-2-amino-3-methylicosan-1-ol
SMILESCCCCCCCCCCCCCCCCC[C@H](C)[C@H](N)CO
InChIInChI=1S/C21H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)21(22)19-23/h20-21,23H,3-19,22H2,1-2H3/t20-,21+/m0/s1
InChIKeyILFSNFGBYNLRSP-LEWJYISDSA-N
XLogP6.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.20
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-methylundecan-3-amine
CID 63562083
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
4-methyltetradecan-5-amine
CID 115831509
(2S)-2-aminoundecan-1-ol
CID 98129192
2-aminononadecan-1-ol
CID 87201322
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
pentacosan-7-amine
CID 88938409

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylicosan-1-ol?
The IUPAC name of (2S,3S)-2-amino-3-methylicosan-1-ol (CID 118700758) is (2S,3S)-2-amino-3-methylicosan-1-ol.
What is the SMILES notation for (2S,3S)-2-amino-3-methylicosan-1-ol?
The canonical SMILES for (2S,3S)-2-amino-3-methylicosan-1-ol is CCCCCCCCCCCCCCCCC[C@H](C)[C@H](N)CO.
What is the InChIKey of (2S,3S)-2-amino-3-methylicosan-1-ol?
The InChIKey is ILFSNFGBYNLRSP-LEWJYISDSA-N. The full InChI is InChI=1S/C21H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)21(22)19-23/h20-21,23H,3-19,22H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methylicosan-1-ol?
(2S,3S)-2-amino-3-methylicosan-1-ol has a molecular weight of 327.60 g/mol, XLogP of 6.20, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylicosan-1-ol is sourced from PubChem (CID 118700758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).