[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate

C23H35NO3 — CID 57074500

IUPAC[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
SMILESCCCCCCCCCCC#Cc1cccc(C(OC(C)=O)[C@H](N)CO)c1
InChIInChI=1S/C23H35NO3/c1-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(17-20)23(22(24)18-25)27-19(2)26/h13,15-17,22-23,25H,3-11,18,24H2,1-2H3/t22-,23?/m1/s1
InChIKeyTUQULLZWSFPCTH-WTQRLHSKSA-N
MW373.54 g/mol
LogP4.49
Rot. Bonds12

About [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate

[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate (PubChem CID 57074500) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
PubChem CID57074500
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
SMILESCCCCCCCCCCC#Cc1cccc(C(OC(C)=O)[C@H](N)CO)c1
InChIInChI=1S/C23H35NO3/c1-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(17-20)23(22(24)18-25)27-19(2)26/h13,15-17,22-23,25H,3-11,18,24H2,1-2H3/t22-,23?/m1/s1
InChIKeyTUQULLZWSFPCTH-WTQRLHSKSA-N
XLogP4.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
CID 18373136
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
CID 59572119
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
CID 173180854
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
1-bromo-3-non-1-ynylbenzene
CID 155367802
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
tridec-1-ynylbenzene
CID 19991064
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate?
The IUPAC name of [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate (CID 57074500) is [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate.
What is the SMILES notation for [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate?
The canonical SMILES for [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate is CCCCCCCCCCC#Cc1cccc(C(OC(C)=O)[C@H](N)CO)c1.
What is the InChIKey of [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate?
The InChIKey is TUQULLZWSFPCTH-WTQRLHSKSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(17-20)23(22(24)18-25)27-19(2)26/h13,15-17,22-23,25H,3-11,18,24H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate?
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate has a molecular weight of 373.54 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate is sourced from PubChem (CID 57074500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).