2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate

C27H53NO6S — CID 123290503

IUPAC2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCCCCCCCCCCCSC.CCC(C)C(=O)O
InChIInChI=1S/C22H43NO4S.C5H10O2/c1-5-22(2,3)20(24)26-18-16-23-21(25)27-17-14-12-10-8-6-7-9-11-13-15-19-28-4;1-3-4(2)5(6)7/h5-19H2,1-4H3,(H,23,25);4H,3H2,1-2H3,(H,6,7)
InChIKeyLJUCHCAIPVODBO-UHFFFAOYSA-N
MW519.79 g/mol
LogP7.07
Rot. Bonds20

About 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate

2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 123290503) has the molecular formula C27H53NO6S and a molecular weight of 519.79 g/mol. Its IUPAC name is 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID123290503
Molecular FormulaC27H53NO6S
Molecular Weight519.79 g/mol
Exact Mass519.36
IUPAC Name2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCCCCCCCCCCCSC.CCC(C)C(=O)O
InChIInChI=1S/C22H43NO4S.C5H10O2/c1-5-22(2,3)20(24)26-18-16-23-21(25)27-17-14-12-10-8-6-7-9-11-13-15-19-28-4;1-3-4(2)5(6)7/h5-19H2,1-4H3,(H,23,25);4H,3H2,1-2H3,(H,6,7)
InChIKeyLJUCHCAIPVODBO-UHFFFAOYSA-N
XLogP7.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158147330
2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123668561
3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 58422363
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
tridecyl 2,2-dimethylbutanoate
CID 59651442
butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
CID 161473193
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate (CID 123290503) is 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)OCCCCCCCCCCCCSC.CCC(C)C(=O)O.
What is the InChIKey of 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is LJUCHCAIPVODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4S.C5H10O2/c1-5-22(2,3)20(24)26-18-16-23-21(25)27-17-14-12-10-8-6-7-9-11-13-15-19-28-4;1-3-4(2)5(6)7/h5-19H2,1-4H3,(H,23,25);4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 519.79 g/mol, XLogP of 7.07, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123290503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).