tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid

C24H39NO4S — CID 18372965

IUPACtert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
SMILESCCCCCCCCCCC#Cc1ccc(C(O)C(CO)N(C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C24H39NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(30-19)22(27)20(18-26)25(23(28)29)24(2,3)4/h16-17,20,22,26-27H,5-13,18H2,1-4H3,(H,28,29)
InChIKeyGFKGUENQDOTSKC-UHFFFAOYSA-N
MW437.65 g/mol
LogP5.80
Rot. Bonds12

About tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid

tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid (PubChem CID 18372965) has the molecular formula C24H39NO4S and a molecular weight of 437.65 g/mol. Its IUPAC name is tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
PubChem CID18372965
Molecular FormulaC24H39NO4S
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Nametert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
SMILESCCCCCCCCCCC#Cc1ccc(C(O)C(CO)N(C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C24H39NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(30-19)22(27)20(18-26)25(23(28)29)24(2,3)4/h16-17,20,22,26-27H,5-13,18H2,1-4H3,(H,28,29)
InChIKeyGFKGUENQDOTSKC-UHFFFAOYSA-N
XLogP5.80
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.80
H-Bond Donors ≤ 53
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

N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 18373063
5-undec-1-ynylthiophene-2-carbaldehyde
CID 18373132
1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 19424748
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
CID 22407196
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
CID 70163083
2-pent-1-ynyl-5-propan-2-ylthiophene
CID 129208121
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
CID 19424755
tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid
CID 139983224
5-(5-hydroxypent-1-ynyl)thiophene-2-carboxylic acid
CID 122241632

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid (CID 18372965) is tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid is CCCCCCCCCCC#Cc1ccc(C(O)C(CO)N(C(=O)O)C(C)(C)C)s1.
What is the InChIKey of tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid?
The InChIKey is GFKGUENQDOTSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(30-19)22(27)20(18-26)25(23(28)29)24(2,3)4/h16-17,20,22,26-27H,5-13,18H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid?
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid has a molecular weight of 437.65 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 18372965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).