(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol

C21H33NO2 — CID 57059061

IUPAC(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
SMILESCCCCCCCCCCC#Cc1cccc(C(O)[C@@H](N)CO)c1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(16-18)21(24)20(22)17-23/h12,14-16,20-21,23-24H,2-10,17,22H2,1H3/t20-,21?/m0/s1
InChIKeyAZCHDJYMUOCTQH-BGERDNNASA-N
MW331.50 g/mol
LogP3.92
Rot. Bonds11

About (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol

(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol (PubChem CID 57059061) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
PubChem CID57059061
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
SMILESCCCCCCCCCCC#Cc1cccc(C(O)[C@@H](N)CO)c1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(16-18)21(24)20(22)17-23/h12,14-16,20-21,23-24H,2-10,17,22H2,1H3/t20-,21?/m0/s1
InChIKeyAZCHDJYMUOCTQH-BGERDNNASA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
CID 173180854
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
1-bromo-3-non-1-ynylbenzene
CID 155367802
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
CID 70163083
tridec-1-ynylbenzene
CID 19991064
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
ethane;non-1-ynylbenzene
CID 143616673
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
(2R,3S)-2-aminooctadec-4-yne-1,3-diol
CID 14131081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol?
The IUPAC name of (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol (CID 57059061) is (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol.
What is the SMILES notation for (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol?
The canonical SMILES for (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol is CCCCCCCCCCC#Cc1cccc(C(O)[C@@H](N)CO)c1.
What is the InChIKey of (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol?
The InChIKey is AZCHDJYMUOCTQH-BGERDNNASA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(16-18)21(24)20(22)17-23/h12,14-16,20-21,23-24H,2-10,17,22H2,1H3/t20-,21?/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol?
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol has a molecular weight of 331.50 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol is sourced from PubChem (CID 57059061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).